Showing metabocard for Bacitracin A (HMDB0039305)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:43:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039305 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacitracin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacitracin A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Bacitracin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039305 (Bacitracin A)
Mrv0541 02241221022D
100103 0 0 1 0 999 V2000
-11.0448 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7344 2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9172 2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4104 3.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6068 1.7854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1135 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7896 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2176 2.2665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4010 0.9443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.9943 0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1925 -0.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6072 0.1737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8053 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 -1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4182 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4090 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 1.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 -0.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4274 0.0593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2293 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 -0.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6440 -1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 -1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -3.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 0.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -1.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2506 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7372 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8709 1.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4489 -0.2029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5372 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 1.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9579 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 0.1308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8696 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -1.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 -0.0221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7124 0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4669 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5552 1.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1331 0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2904 -0.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2021 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -1.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8683 -1.8155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6228 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2891 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5576 -2.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0710 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2870 -2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7800 -2.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0255 -2.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9373 -3.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 -2.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2710 -3.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6048 -2.8166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 -2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0268 -1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 -2.6637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5178 -2.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -3.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -2.0242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0088 -2.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 -4.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -2.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 -2.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 -3.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 -3.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7620 -3.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 -4.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1580 -4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1580 -5.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8725 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8725 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
7 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
23 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
32 31 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
40 39 1 6 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 6 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
66 70 1 0 0 0 0
64 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 6 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
83 88 1 0 0 0 0
88 89 1 0 0 0 0
40 89 1 0 0 0 0
89 90 2 0 0 0 0
79 91 1 6 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
95100 2 0 0 0 0
75 95 1 0 0 0 0
M END
3D MOL for HMDB0039305 (Bacitracin A)HMDB0039305
RDKit 3D
Bacitracin A
203206 0 0 0 0 0 0 0 0999 V2000
16.5156 6.1220 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5304 4.7612 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2811 3.9265 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1240 4.6633 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0236 3.7516 -0.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7986 5.0075 -1.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0806 2.7132 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3163 1.7846 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3704 0.8385 -2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9387 1.4931 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9925 0.4203 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7019 -0.0697 -3.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3365 -0.2394 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5177 -1.4123 -1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5423 -2.5670 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1431 -3.9481 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4241 -4.8361 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2043 -4.4199 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3181 -1.6423 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0751 -1.6247 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1318 -1.9870 -1.5529 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9409 -2.3873 -1.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1851 -3.5128 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 -4.8330 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 -5.0631 -2.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3965 -4.2520 -3.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6011 -6.2888 -2.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 -1.3760 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8075 -0.3012 -1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9683 -1.8707 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 -1.5375 0.9262 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7073 -0.2261 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 0.2770 1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 0.3075 2.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 0.9786 2.5349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2040 1.8481 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 3.2935 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 4.0626 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 3.9359 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 3.6898 -0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 4.3354 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 4.9489 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 4.3664 -2.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1503 5.8068 -3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 6.3851 -2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 7.2477 -1.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5067 6.1324 -3.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8636 3.4891 -3.2683 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 2.3638 -2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 1.2733 -3.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 2.0510 -2.1594 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4522 0.7547 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2461 0.9718 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 0.8667 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2704 1.2541 0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3088 3.0567 -1.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1173 2.9622 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7016 3.4320 0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4753 2.3310 -0.1509 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4165 3.5555 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8150 3.1276 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6115 2.7507 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8149 2.4436 -0.9992 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7817 2.6238 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5641 3.0407 0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7195 1.8015 1.1707 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0759 0.5500 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2524 0.4126 2.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2871 -0.7495 1.6062 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6507 -1.4005 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1273 -1.6578 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9549 -0.7000 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2974 -0.9227 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8423 -2.1237 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0112 -3.0878 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6511 -2.8168 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8751 -0.4625 1.7233 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7316 -1.1265 2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2874 -0.7882 3.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8041 -2.1067 1.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3545 -3.2407 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3220 -4.1185 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5955 -2.9620 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1950 -4.1427 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7824 -2.5662 2.4154 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 -1.9458 2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -1.6423 4.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 -1.5182 2.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2963 -1.4470 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 -2.6192 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 -3.8257 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -4.8906 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -0.3119 3.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 0.2948 3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 0.2801 4.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 -2.7418 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 -3.9404 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -2.6282 2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 -1.9246 4.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3630 2.4226 -0.6937 S 0 0 0 0 0 0 0 0 0 0 0 0
15.5327 6.5728 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1830 6.8220 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9689 6.0231 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4573 4.1975 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6282 4.8828 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4387 2.9689 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8385 4.1357 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3040 4.7513 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4478 5.6832 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0679 3.3924 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8248 5.0144 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4145 5.1130 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4143 0.5066 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3465 -0.0625 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8064 2.1382 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3311 -0.0336 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4186 -1.4029 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8423 -2.3963 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4823 -2.2922 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7712 -4.3005 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4537 -5.7011 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2908 -4.1547 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4150 -5.1347 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1714 -4.1584 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5449 -3.9979 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2907 -5.5249 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2516 -1.8479 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1473 -2.8235 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1775 -3.6231 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -3.0712 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 -5.5957 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0306 -5.2423 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0661 -7.1465 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 -2.8766 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -1.3491 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 1.4788 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 1.8504 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 1.4320 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 1.8782 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 3.2134 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 3.8647 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 3.7467 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 5.1319 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 4.8326 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 3.0077 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 2.9066 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 4.1388 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 5.8800 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 6.4548 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4844 7.2051 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 7.9805 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 3.8360 -4.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 1.7112 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 0.0123 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3347 0.3883 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 0.9858 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0751 4.0495 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6723 1.6655 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1944 4.3013 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1688 4.0100 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2875 2.7283 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6693 2.1073 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5997 2.4674 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6119 2.5662 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6790 -1.3407 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1311 -2.4032 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3779 -0.8085 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5479 0.2421 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9745 -0.1992 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9211 -2.2706 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4410 -4.0039 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0013 -3.5748 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7407 0.6260 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2358 -1.4998 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 -3.9627 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9846 -4.6849 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9115 -3.4391 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -4.8684 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 -2.0324 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 -2.7804 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3079 -4.1051 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8803 -4.0548 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8052 -5.0979 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9466 -3.5878 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 -2.4144 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -1.0714 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 -0.5705 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2613 -2.3219 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 -2.8972 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 -4.2026 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -3.6612 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -5.3485 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 -4.4982 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 0.1940 3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 -3.1323 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -4.5629 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -3.5838 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 -4.5161 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 -3.6278 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 -2.0772 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 -1.0467 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -2.7268 4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -1.7892 4.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
22 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 2 0
43 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
51 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 2 0
59 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
69 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
80 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
88 93 1 0
93 94 1 0
94 95 2 0
31 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
10100 1 0
100 7 1 0
94 35 1 0
65 61 1 0
76 71 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
3106 1 0
4107 1 0
4108 1 0
4109 1 0
5110 1 6
6111 1 0
6112 1 0
9113 1 0
9114 1 0
10115 1 0
13116 1 0
14117 1 6
15118 1 0
15119 1 0
16120 1 0
17121 1 0
17122 1 0
17123 1 0
18124 1 0
18125 1 0
18126 1 0
21127 1 0
22128 1 1
23129 1 0
23130 1 0
24131 1 0
24132 1 0
27133 1 0
30134 1 0
31135 1 6
34136 1 0
35137 1 1
36138 1 0
36139 1 0
37140 1 0
37141 1 0
38142 1 0
38143 1 0
39144 1 0
39145 1 0
40146 1 0
43147 1 1
44148 1 0
44149 1 0
46150 1 0
46151 1 0
48152 1 0
51153 1 6
52154 1 0
52155 1 0
55156 1 0
56157 1 0
59158 1 6
60159 1 0
60160 1 0
62161 1 0
63162 1 0
64163 1 0
66164 1 0
69165 1 1
70166 1 0
70167 1 0
72168 1 0
73169 1 0
74170 1 0
75171 1 0
76172 1 0
77173 1 0
80174 1 6
81175 1 0
82176 1 0
82177 1 0
82178 1 0
83179 1 0
83180 1 0
84181 1 0
84182 1 0
84183 1 0
85184 1 0
88185 1 1
89186 1 0
89187 1 0
90188 1 0
90189 1 0
91190 1 0
91191 1 0
92192 1 0
92193 1 0
93194 1 0
96195 1 0
97196 1 0
97197 1 0
97198 1 0
98199 1 0
98200 1 0
99201 1 0
99202 1 0
99203 1 0
M END
3D SDF for HMDB0039305 (Bacitracin A)
Mrv0541 02241221022D
100103 0 0 1 0 999 V2000
-11.0448 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7344 2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9172 2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4104 3.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6068 1.7854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1135 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7896 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2176 2.2665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4754 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4010 0.9443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.9943 0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1925 -0.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6072 0.1737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8053 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 -1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4182 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4090 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 1.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 -0.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4274 0.0593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2293 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8330 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 -0.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6440 -1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 -1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -3.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 0.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -1.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2506 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7372 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8709 1.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4489 -0.2029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5372 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 1.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9579 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 0.1308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8696 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -1.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 -0.0221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7124 0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4669 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5552 1.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1331 0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2904 -0.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2021 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -1.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8683 -1.8155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6228 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2891 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5576 -2.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0710 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2870 -2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7800 -2.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0255 -2.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9373 -3.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 -2.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2710 -3.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6048 -2.8166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 -2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0268 -1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 -2.6637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5178 -2.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -3.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -2.0242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0088 -2.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 -4.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -2.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 -2.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 -3.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 -3.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7620 -3.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 -4.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1580 -4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1580 -5.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8725 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8725 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
7 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
23 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
32 31 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
40 39 1 6 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 6 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
66 70 1 0 0 0 0
64 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 6 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
83 88 1 0 0 0 0
88 89 1 0 0 0 0
40 89 1 0 0 0 0
89 90 2 0 0 0 0
79 91 1 6 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
95100 2 0 0 0 0
75 95 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039305
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1
> <INCHI_KEY>
MNJKVJAYSVAQLU-YOJCIBLDSA-N
> <FORMULA>
C66H103N17O16S
> <MOLECULAR_WEIGHT>
1422.693
> <EXACT_MASS>
1421.748941023
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
148.02208186880637
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-2.88
> <JCHEM_LOGP>
-6.889496995283112
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.9395467609061625
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.447141132839682
> <JCHEM_PKA_STRONGEST_BASIC>
9.629845926328917
> <JCHEM_POLAR_SURFACE_AREA>
530.8699999999999
> <JCHEM_REFRACTIVITY>
363.0837000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
bacitracin A
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039305 (Bacitracin A)HMDB0039305
RDKit 3D
Bacitracin A
203206 0 0 0 0 0 0 0 0999 V2000
16.5156 6.1220 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5304 4.7612 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2811 3.9265 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1240 4.6633 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0236 3.7516 -0.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7986 5.0075 -1.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0806 2.7132 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3163 1.7846 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3704 0.8385 -2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9387 1.4931 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9925 0.4203 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7019 -0.0697 -3.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3365 -0.2394 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5177 -1.4123 -1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5423 -2.5670 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1431 -3.9481 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4241 -4.8361 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2043 -4.4199 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3181 -1.6423 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0751 -1.6247 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1318 -1.9870 -1.5529 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9409 -2.3873 -1.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1851 -3.5128 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 -4.8330 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 -5.0631 -2.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3965 -4.2520 -3.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6011 -6.2888 -2.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 -1.3760 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8075 -0.3012 -1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9683 -1.8707 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 -1.5375 0.9262 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7073 -0.2261 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 0.2770 1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 0.3075 2.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 0.9786 2.5349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2040 1.8481 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 3.2935 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 4.0626 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 3.9359 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 3.6898 -0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 4.3354 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 4.9489 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 4.3664 -2.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1503 5.8068 -3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 6.3851 -2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 7.2477 -1.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5067 6.1324 -3.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8636 3.4891 -3.2683 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 2.3638 -2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 1.2733 -3.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 2.0510 -2.1594 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4522 0.7547 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2461 0.9718 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 0.8667 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2704 1.2541 0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3088 3.0567 -1.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1173 2.9622 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7016 3.4320 0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4753 2.3310 -0.1509 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4165 3.5555 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8150 3.1276 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6115 2.7507 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8149 2.4436 -0.9992 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7817 2.6238 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5641 3.0407 0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7195 1.8015 1.1707 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0759 0.5500 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2524 0.4126 2.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2871 -0.7495 1.6062 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6507 -1.4005 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1273 -1.6578 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9549 -0.7000 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2974 -0.9227 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8423 -2.1237 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0112 -3.0878 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6511 -2.8168 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8751 -0.4625 1.7233 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7316 -1.1265 2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2874 -0.7882 3.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8041 -2.1067 1.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3545 -3.2407 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3220 -4.1185 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5955 -2.9620 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1950 -4.1427 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7824 -2.5662 2.4154 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 -1.9458 2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -1.6423 4.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 -1.5182 2.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2963 -1.4470 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 -2.6192 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 -3.8257 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -4.8906 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -0.3119 3.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 0.2948 3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 0.2801 4.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 -2.7418 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 -3.9404 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -2.6282 2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 -1.9246 4.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3630 2.4226 -0.6937 S 0 0 0 0 0 0 0 0 0 0 0 0
15.5327 6.5728 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1830 6.8220 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9689 6.0231 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4573 4.1975 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6282 4.8828 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4387 2.9689 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8385 4.1357 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3040 4.7513 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4478 5.6832 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0679 3.3924 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8248 5.0144 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4145 5.1130 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4143 0.5066 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3465 -0.0625 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8064 2.1382 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3311 -0.0336 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4186 -1.4029 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8423 -2.3963 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4823 -2.2922 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7712 -4.3005 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4537 -5.7011 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2908 -4.1547 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4150 -5.1347 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1714 -4.1584 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5449 -3.9979 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2907 -5.5249 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2516 -1.8479 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1473 -2.8235 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1775 -3.6231 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -3.0712 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 -5.5957 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0306 -5.2423 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0661 -7.1465 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 -2.8766 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -1.3491 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 1.4788 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 1.8504 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 1.4320 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 1.8782 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 3.2134 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 3.8647 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 3.7467 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 5.1319 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 4.8326 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 3.0077 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 2.9066 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 4.1388 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 5.8800 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 6.4548 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4844 7.2051 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 7.9805 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 3.8360 -4.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 1.7112 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 0.0123 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3347 0.3883 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 0.9858 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0751 4.0495 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6723 1.6655 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1944 4.3013 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1688 4.0100 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2875 2.7283 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6693 2.1073 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5997 2.4674 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6119 2.5662 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6790 -1.3407 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1311 -2.4032 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3779 -0.8085 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5479 0.2421 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9745 -0.1992 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9211 -2.2706 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4410 -4.0039 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0013 -3.5748 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7407 0.6260 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2358 -1.4998 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 -3.9627 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9846 -4.6849 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9115 -3.4391 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -4.8684 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 -2.0324 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 -2.7804 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3079 -4.1051 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8803 -4.0548 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8052 -5.0979 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9466 -3.5878 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 -2.4144 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -1.0714 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 -0.5705 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2613 -2.3219 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 -2.8972 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 -4.2026 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -3.6612 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -5.3485 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 -4.4982 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 0.1940 3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 -3.1323 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 -4.5629 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -3.5838 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 -4.5161 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 -3.6278 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 -2.0772 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 -1.0467 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -2.7268 4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -1.7892 4.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
22 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 2 0
43 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
51 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 2 0
59 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
69 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
80 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
88 93 1 0
93 94 1 0
94 95 2 0
31 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
10100 1 0
100 7 1 0
94 35 1 0
65 61 1 0
76 71 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
3106 1 0
4107 1 0
4108 1 0
4109 1 0
5110 1 6
6111 1 0
6112 1 0
9113 1 0
9114 1 0
10115 1 0
13116 1 0
14117 1 6
15118 1 0
15119 1 0
16120 1 0
17121 1 0
17122 1 0
17123 1 0
18124 1 0
18125 1 0
18126 1 0
21127 1 0
22128 1 1
23129 1 0
23130 1 0
24131 1 0
24132 1 0
27133 1 0
30134 1 0
31135 1 6
34136 1 0
35137 1 1
36138 1 0
36139 1 0
37140 1 0
37141 1 0
38142 1 0
38143 1 0
39144 1 0
39145 1 0
40146 1 0
43147 1 1
44148 1 0
44149 1 0
46150 1 0
46151 1 0
48152 1 0
51153 1 6
52154 1 0
52155 1 0
55156 1 0
56157 1 0
59158 1 6
60159 1 0
60160 1 0
62161 1 0
63162 1 0
64163 1 0
66164 1 0
69165 1 1
70166 1 0
70167 1 0
72168 1 0
73169 1 0
74170 1 0
75171 1 0
76172 1 0
77173 1 0
80174 1 6
81175 1 0
82176 1 0
82177 1 0
82178 1 0
83179 1 0
83180 1 0
84181 1 0
84182 1 0
84183 1 0
85184 1 0
88185 1 1
89186 1 0
89187 1 0
90188 1 0
90189 1 0
91190 1 0
91191 1 0
92192 1 0
92193 1 0
93194 1 0
96195 1 0
97196 1 0
97197 1 0
97198 1 0
98199 1 0
98200 1 0
99201 1 0
99202 1 0
99203 1 0
M END
PDB for HMDB0039305 (Bacitracin A)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -20.617 6.398 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -20.038 4.971 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -18.512 4.760 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -17.566 5.975 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -17.933 3.333 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -18.879 2.118 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -16.407 3.121 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 -15.340 4.231 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -13.954 3.558 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.166 2.033 0.000 0.00 0.00 C+0 HETATM 11 S UNK 0 -15.682 1.763 0.000 0.00 0.00 S+0 HETATM 12 C UNK 0 -13.056 0.965 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -13.426 -0.530 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 -11.577 1.392 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 -10.467 0.324 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.837 -1.171 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.727 -2.238 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.247 -1.811 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.097 -3.733 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.987 0.752 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -8.617 2.246 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 -7.878 -0.316 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 -6.398 0.111 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.028 1.606 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.548 2.033 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.179 3.528 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.288 4.596 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -2.699 3.955 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.288 -0.957 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.658 -2.452 0.000 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.809 -0.530 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.699 -1.598 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.069 -3.093 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.548 -3.520 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.959 -4.160 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.329 -5.655 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.219 -1.171 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.850 0.324 0.000 0.00 0.00 O+0 HETATM 39 N UNK 0 -0.110 -2.238 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 1.370 -1.811 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.468 -0.563 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.376 0.680 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.840 0.201 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.409 0.815 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 5.652 -0.093 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 7.061 0.530 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 7.226 2.061 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 8.305 -0.379 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.469 1.152 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.878 1.775 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 10.042 3.306 0.000 0.00 0.00 N+0 HETATM 52 O UNK 0 11.121 0.867 0.000 0.00 0.00 O+0 HETATM 53 N UNK 0 9.713 0.244 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 10.957 -0.664 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 10.792 -2.195 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 12.365 -0.041 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.530 1.490 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 13.938 2.113 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 14.103 3.644 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 15.182 1.205 0.000 0.00 0.00 O+0 HETATM 61 N UNK 0 13.609 -0.950 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 13.444 -2.481 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 12.036 -3.104 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 14.687 -3.389 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 16.096 -2.766 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.340 -3.674 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 18.805 -3.202 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 19.708 -4.450 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 18.799 -5.694 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 17.336 -5.214 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 14.523 -4.920 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 13.114 -5.543 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 12.950 -7.074 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 11.871 -4.635 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 11.706 -6.166 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 10.462 -5.258 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 9.219 -4.349 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 9.383 -2.818 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 7.810 -4.972 0.000 0.00 0.00 C+0 HETATM 80 N UNK 0 6.567 -4.064 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 5.158 -4.687 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 4.993 -6.218 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 3.915 -3.779 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 3.750 -5.310 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 2.341 -5.932 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 2.177 -7.464 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 0.768 -8.087 0.000 0.00 0.00 N+0 HETATM 88 N UNK 0 2.506 -4.401 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 1.262 -3.493 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -0.132 -4.146 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 7.645 -6.503 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 6.237 -7.126 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 8.889 -7.412 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 8.724 -8.943 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 11.495 -7.810 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 10.161 -8.580 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 10.161 -10.120 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 11.495 -10.890 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 12.829 -10.120 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 12.829 -8.580 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 11 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 7 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 29 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 23 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 CONECT 37 32 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 89 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 53 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 48 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 56 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 71 CONECT 65 64 66 CONECT 66 65 67 70 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 66 CONECT 71 64 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 76 CONECT 75 74 95 CONECT 76 74 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 91 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 88 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 CONECT 88 83 89 CONECT 89 88 40 90 CONECT 90 89 CONECT 91 79 92 93 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 CONECT 95 96 100 75 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 95 MASTER 0 0 0 0 0 0 0 0 100 0 206 0 END 3D PDB for HMDB0039305 (Bacitracin A)COMPND HMDB0039305 HETATM 1 C1 UNL 1 16.516 6.122 0.281 1.00 0.00 C HETATM 2 C2 UNL 1 16.530 4.761 0.868 1.00 0.00 C HETATM 3 C3 UNL 1 15.281 3.927 0.646 1.00 0.00 C HETATM 4 C4 UNL 1 14.124 4.663 1.304 1.00 0.00 C HETATM 5 C5 UNL 1 15.024 3.752 -0.824 1.00 0.00 C HETATM 6 N1 UNL 1 14.799 5.007 -1.485 1.00 0.00 N HETATM 7 C6 UNL 1 14.081 2.713 -1.204 1.00 0.00 C HETATM 8 N2 UNL 1 14.316 1.785 -2.035 1.00 0.00 N HETATM 9 C7 UNL 1 13.370 0.838 -2.337 1.00 0.00 C HETATM 10 C8 UNL 1 11.939 1.493 -2.185 1.00 0.00 C HETATM 11 C9 UNL 1 10.992 0.420 -2.063 1.00 0.00 C HETATM 12 O1 UNL 1 10.702 -0.070 -3.331 1.00 0.00 O HETATM 13 N3 UNL 1 10.336 -0.239 -1.074 1.00 0.00 N HETATM 14 C10 UNL 1 9.518 -1.412 -1.435 1.00 0.00 C HETATM 15 C11 UNL 1 10.542 -2.567 -1.192 1.00 0.00 C HETATM 16 C12 UNL 1 10.143 -3.948 -1.360 1.00 0.00 C HETATM 17 C13 UNL 1 11.424 -4.836 -1.078 1.00 0.00 C HETATM 18 C14 UNL 1 9.204 -4.420 -0.225 1.00 0.00 C HETATM 19 C15 UNL 1 8.318 -1.642 -0.732 1.00 0.00 C HETATM 20 O2 UNL 1 8.075 -1.625 0.501 1.00 0.00 O HETATM 21 N4 UNL 1 7.132 -1.987 -1.553 1.00 0.00 N HETATM 22 C16 UNL 1 5.941 -2.387 -1.027 1.00 0.00 C HETATM 23 C17 UNL 1 5.185 -3.513 -1.729 1.00 0.00 C HETATM 24 C18 UNL 1 5.774 -4.833 -1.870 1.00 0.00 C HETATM 25 C19 UNL 1 6.941 -5.063 -2.697 1.00 0.00 C HETATM 26 O3 UNL 1 7.396 -4.252 -3.523 1.00 0.00 O HETATM 27 O4 UNL 1 7.601 -6.289 -2.553 1.00 0.00 O HETATM 28 C20 UNL 1 4.854 -1.376 -0.687 1.00 0.00 C HETATM 29 O5 UNL 1 4.807 -0.301 -1.221 1.00 0.00 O HETATM 30 N5 UNL 1 3.968 -1.871 0.268 1.00 0.00 N HETATM 31 C21 UNL 1 2.781 -1.538 0.926 1.00 0.00 C HETATM 32 C22 UNL 1 2.707 -0.226 1.666 1.00 0.00 C HETATM 33 O6 UNL 1 3.831 0.277 1.832 1.00 0.00 O HETATM 34 N6 UNL 1 1.499 0.308 2.071 1.00 0.00 N HETATM 35 C23 UNL 1 0.371 0.979 2.535 1.00 0.00 C HETATM 36 C24 UNL 1 -0.204 1.848 1.397 1.00 0.00 C HETATM 37 C25 UNL 1 -0.315 3.293 1.851 1.00 0.00 C HETATM 38 C26 UNL 1 -1.485 4.063 1.412 1.00 0.00 C HETATM 39 C27 UNL 1 -1.687 3.936 -0.099 1.00 0.00 C HETATM 40 N7 UNL 1 -3.108 3.690 -0.247 1.00 0.00 N HETATM 41 C28 UNL 1 -4.022 4.335 -1.097 1.00 0.00 C HETATM 42 O7 UNL 1 -4.972 4.949 -0.447 1.00 0.00 O HETATM 43 C29 UNL 1 -3.977 4.366 -2.533 1.00 0.00 C HETATM 44 C30 UNL 1 -4.150 5.807 -3.023 1.00 0.00 C HETATM 45 C31 UNL 1 -5.437 6.385 -2.636 1.00 0.00 C HETATM 46 N8 UNL 1 -5.621 7.248 -1.532 1.00 0.00 N HETATM 47 O8 UNL 1 -6.507 6.132 -3.303 1.00 0.00 O HETATM 48 N9 UNL 1 -4.864 3.489 -3.268 1.00 0.00 N HETATM 49 C32 UNL 1 -5.588 2.364 -2.988 1.00 0.00 C HETATM 50 O9 UNL 1 -5.158 1.273 -3.606 1.00 0.00 O HETATM 51 C33 UNL 1 -6.759 2.051 -2.159 1.00 0.00 C HETATM 52 C34 UNL 1 -6.452 0.755 -1.393 1.00 0.00 C HETATM 53 C35 UNL 1 -5.246 0.972 -0.563 1.00 0.00 C HETATM 54 O10 UNL 1 -4.145 0.867 -1.209 1.00 0.00 O HETATM 55 O11 UNL 1 -5.270 1.254 0.739 1.00 0.00 O HETATM 56 N10 UNL 1 -7.309 3.057 -1.342 1.00 0.00 N HETATM 57 C36 UNL 1 -8.117 2.962 -0.190 1.00 0.00 C HETATM 58 O12 UNL 1 -7.702 3.432 0.897 1.00 0.00 O HETATM 59 C37 UNL 1 -9.475 2.331 -0.151 1.00 0.00 C HETATM 60 C38 UNL 1 -10.416 3.556 -0.375 1.00 0.00 C HETATM 61 C39 UNL 1 -11.815 3.128 -0.385 1.00 0.00 C HETATM 62 C40 UNL 1 -12.612 2.751 -1.472 1.00 0.00 C HETATM 63 N11 UNL 1 -13.815 2.444 -0.999 1.00 0.00 N HETATM 64 C41 UNL 1 -13.782 2.624 0.346 1.00 0.00 C HETATM 65 N12 UNL 1 -12.564 3.041 0.727 1.00 0.00 N HETATM 66 N13 UNL 1 -9.720 1.801 1.171 1.00 0.00 N HETATM 67 C42 UNL 1 -10.076 0.550 1.620 1.00 0.00 C HETATM 68 O13 UNL 1 -11.252 0.413 2.138 1.00 0.00 O HETATM 69 C43 UNL 1 -9.287 -0.749 1.606 1.00 0.00 C HETATM 70 C44 UNL 1 -9.651 -1.400 0.308 1.00 0.00 C HETATM 71 C45 UNL 1 -11.127 -1.658 0.217 1.00 0.00 C HETATM 72 C46 UNL 1 -11.955 -0.700 -0.322 1.00 0.00 C HETATM 73 C47 UNL 1 -13.297 -0.923 -0.440 1.00 0.00 C HETATM 74 C48 UNL 1 -13.842 -2.124 -0.012 1.00 0.00 C HETATM 75 C49 UNL 1 -13.011 -3.088 0.531 1.00 0.00 C HETATM 76 C50 UNL 1 -11.651 -2.817 0.630 1.00 0.00 C HETATM 77 N14 UNL 1 -7.875 -0.463 1.723 1.00 0.00 N HETATM 78 C51 UNL 1 -6.732 -1.127 2.056 1.00 0.00 C HETATM 79 O14 UNL 1 -6.287 -0.788 3.275 1.00 0.00 O HETATM 80 C52 UNL 1 -5.804 -2.107 1.494 1.00 0.00 C HETATM 81 C53 UNL 1 -6.355 -3.241 0.712 1.00 0.00 C HETATM 82 C54 UNL 1 -7.322 -4.119 1.422 1.00 0.00 C HETATM 83 C55 UNL 1 -6.596 -2.962 -0.737 1.00 0.00 C HETATM 84 C56 UNL 1 -7.195 -4.143 -1.478 1.00 0.00 C HETATM 85 N15 UNL 1 -4.782 -2.566 2.415 1.00 0.00 N HETATM 86 C57 UNL 1 -3.685 -1.946 2.968 1.00 0.00 C HETATM 87 O15 UNL 1 -3.763 -1.642 4.250 1.00 0.00 O HETATM 88 C58 UNL 1 -2.370 -1.518 2.425 1.00 0.00 C HETATM 89 C59 UNL 1 -2.296 -1.447 0.972 1.00 0.00 C HETATM 90 C60 UNL 1 -2.540 -2.619 0.127 1.00 0.00 C HETATM 91 C61 UNL 1 -1.685 -3.826 0.447 1.00 0.00 C HETATM 92 N16 UNL 1 -2.049 -4.891 -0.492 1.00 0.00 N HETATM 93 N17 UNL 1 -1.877 -0.312 3.099 1.00 0.00 N HETATM 94 C62 UNL 1 -0.674 0.295 3.300 1.00 0.00 C HETATM 95 O16 UNL 1 -0.323 0.280 4.590 1.00 0.00 O HETATM 96 C63 UNL 1 2.358 -2.742 1.708 1.00 0.00 C HETATM 97 C64 UNL 1 2.052 -3.940 0.866 1.00 0.00 C HETATM 98 C65 UNL 1 1.521 -2.628 2.906 1.00 0.00 C HETATM 99 C66 UNL 1 2.116 -1.925 4.093 1.00 0.00 C HETATM 100 S1 UNL 1 12.363 2.423 -0.694 1.00 0.00 S HETATM 101 H1 UNL 1 15.533 6.573 0.139 1.00 0.00 H HETATM 102 H2 UNL 1 17.183 6.822 0.838 1.00 0.00 H HETATM 103 H3 UNL 1 16.969 6.023 -0.758 1.00 0.00 H HETATM 104 H4 UNL 1 17.457 4.198 0.591 1.00 0.00 H HETATM 105 H5 UNL 1 16.628 4.883 1.993 1.00 0.00 H HETATM 106 H6 UNL 1 15.439 2.969 1.154 1.00 0.00 H HETATM 107 H7 UNL 1 13.838 4.136 2.232 1.00 0.00 H HETATM 108 H8 UNL 1 13.304 4.751 0.577 1.00 0.00 H HETATM 109 H9 UNL 1 14.448 5.683 1.550 1.00 0.00 H HETATM 110 H10 UNL 1 16.068 3.392 -1.205 1.00 0.00 H HETATM 111 H11 UNL 1 13.825 5.014 -1.822 1.00 0.00 H HETATM 112 H12 UNL 1 15.415 5.113 -2.326 1.00 0.00 H HETATM 113 H13 UNL 1 13.414 0.507 -3.369 1.00 0.00 H HETATM 114 H14 UNL 1 13.347 -0.062 -1.663 1.00 0.00 H HETATM 115 H15 UNL 1 11.806 2.138 -3.079 1.00 0.00 H HETATM 116 H16 UNL 1 10.331 -0.034 -0.055 1.00 0.00 H HETATM 117 H17 UNL 1 9.419 -1.403 -2.529 1.00 0.00 H HETATM 118 H18 UNL 1 10.842 -2.396 -0.122 1.00 0.00 H HETATM 119 H19 UNL 1 11.482 -2.292 -1.764 1.00 0.00 H HETATM 120 H20 UNL 1 9.771 -4.300 -2.295 1.00 0.00 H HETATM 121 H21 UNL 1 11.454 -5.701 -1.722 1.00 0.00 H HETATM 122 H22 UNL 1 12.291 -4.155 -1.221 1.00 0.00 H HETATM 123 H23 UNL 1 11.415 -5.135 -0.016 1.00 0.00 H HETATM 124 H24 UNL 1 8.171 -4.158 -0.370 1.00 0.00 H HETATM 125 H25 UNL 1 9.545 -3.998 0.760 1.00 0.00 H HETATM 126 H26 UNL 1 9.291 -5.525 -0.198 1.00 0.00 H HETATM 127 H27 UNL 1 7.252 -1.848 -2.593 1.00 0.00 H HETATM 128 H28 UNL 1 6.147 -2.823 0.018 1.00 0.00 H HETATM 129 H29 UNL 1 4.178 -3.623 -1.249 1.00 0.00 H HETATM 130 H30 UNL 1 4.976 -3.071 -2.772 1.00 0.00 H HETATM 131 H31 UNL 1 4.976 -5.596 -2.214 1.00 0.00 H HETATM 132 H32 UNL 1 6.031 -5.242 -0.837 1.00 0.00 H HETATM 133 H33 UNL 1 7.066 -7.146 -2.554 1.00 0.00 H HETATM 134 H34 UNL 1 4.362 -2.877 0.638 1.00 0.00 H HETATM 135 H35 UNL 1 2.023 -1.349 0.100 1.00 0.00 H HETATM 136 H36 UNL 1 2.215 1.479 2.267 1.00 0.00 H HETATM 137 H37 UNL 1 0.773 1.850 3.226 1.00 0.00 H HETATM 138 H38 UNL 1 -1.120 1.432 0.997 1.00 0.00 H HETATM 139 H39 UNL 1 0.537 1.878 0.559 1.00 0.00 H HETATM 140 H40 UNL 1 -0.341 3.213 2.994 1.00 0.00 H HETATM 141 H41 UNL 1 0.615 3.865 1.646 1.00 0.00 H HETATM 142 H42 UNL 1 -2.381 3.747 1.982 1.00 0.00 H HETATM 143 H43 UNL 1 -1.306 5.132 1.629 1.00 0.00 H HETATM 144 H44 UNL 1 -1.321 4.833 -0.573 1.00 0.00 H HETATM 145 H45 UNL 1 -1.162 3.008 -0.417 1.00 0.00 H HETATM 146 H46 UNL 1 -3.442 2.907 0.416 1.00 0.00 H HETATM 147 H47 UNL 1 -2.894 4.139 -2.819 1.00 0.00 H HETATM 148 H48 UNL 1 -3.972 5.880 -4.121 1.00 0.00 H HETATM 149 H49 UNL 1 -3.369 6.455 -2.566 1.00 0.00 H HETATM 150 H50 UNL 1 -6.484 7.205 -0.907 1.00 0.00 H HETATM 151 H51 UNL 1 -4.926 7.980 -1.271 1.00 0.00 H HETATM 152 H52 UNL 1 -4.950 3.836 -4.314 1.00 0.00 H HETATM 153 H53 UNL 1 -7.587 1.711 -2.859 1.00 0.00 H HETATM 154 H54 UNL 1 -6.204 0.012 -2.170 1.00 0.00 H HETATM 155 H55 UNL 1 -7.335 0.388 -0.846 1.00 0.00 H HETATM 156 H56 UNL 1 -4.635 0.986 1.446 1.00 0.00 H HETATM 157 H57 UNL 1 -7.075 4.050 -1.666 1.00 0.00 H HETATM 158 H58 UNL 1 -9.672 1.665 -0.976 1.00 0.00 H HETATM 159 H59 UNL 1 -10.194 4.301 0.416 1.00 0.00 H HETATM 160 H60 UNL 1 -10.169 4.010 -1.347 1.00 0.00 H HETATM 161 H61 UNL 1 -12.288 2.728 -2.486 1.00 0.00 H HETATM 162 H62 UNL 1 -14.669 2.107 -1.516 1.00 0.00 H HETATM 163 H63 UNL 1 -14.600 2.467 1.068 1.00 0.00 H HETATM 164 H64 UNL 1 -9.612 2.566 1.928 1.00 0.00 H HETATM 165 H65 UNL 1 -9.679 -1.341 2.470 1.00 0.00 H HETATM 166 H66 UNL 1 -9.131 -2.403 0.201 1.00 0.00 H HETATM 167 H67 UNL 1 -9.378 -0.809 -0.582 1.00 0.00 H HETATM 168 H68 UNL 1 -11.548 0.242 -0.662 1.00 0.00 H HETATM 169 H69 UNL 1 -13.975 -0.199 -0.873 1.00 0.00 H HETATM 170 H70 UNL 1 -14.921 -2.271 -0.121 1.00 0.00 H HETATM 171 H71 UNL 1 -13.441 -4.004 0.855 1.00 0.00 H HETATM 172 H72 UNL 1 -11.001 -3.575 1.055 1.00 0.00 H HETATM 173 H73 UNL 1 -7.741 0.626 1.501 1.00 0.00 H HETATM 174 H74 UNL 1 -5.236 -1.500 0.672 1.00 0.00 H HETATM 175 H75 UNL 1 -5.431 -3.963 0.641 1.00 0.00 H HETATM 176 H76 UNL 1 -7.985 -4.685 0.731 1.00 0.00 H HETATM 177 H77 UNL 1 -7.912 -3.439 2.106 1.00 0.00 H HETATM 178 H78 UNL 1 -6.850 -4.868 2.084 1.00 0.00 H HETATM 179 H79 UNL 1 -7.146 -2.032 -0.968 1.00 0.00 H HETATM 180 H80 UNL 1 -5.596 -2.780 -1.276 1.00 0.00 H HETATM 181 H81 UNL 1 -8.308 -4.105 -1.484 1.00 0.00 H HETATM 182 H82 UNL 1 -6.880 -4.055 -2.539 1.00 0.00 H HETATM 183 H83 UNL 1 -6.805 -5.098 -1.105 1.00 0.00 H HETATM 184 H84 UNL 1 -4.947 -3.588 2.724 1.00 0.00 H HETATM 185 H85 UNL 1 -1.680 -2.414 2.679 1.00 0.00 H HETATM 186 H86 UNL 1 -1.244 -1.071 0.709 1.00 0.00 H HETATM 187 H87 UNL 1 -2.921 -0.570 0.580 1.00 0.00 H HETATM 188 H88 UNL 1 -2.261 -2.322 -0.960 1.00 0.00 H HETATM 189 H89 UNL 1 -3.571 -2.897 0.048 1.00 0.00 H HETATM 190 H90 UNL 1 -2.011 -4.203 1.448 1.00 0.00 H HETATM 191 H91 UNL 1 -0.634 -3.661 0.330 1.00 0.00 H HETATM 192 H92 UNL 1 -1.196 -5.348 -0.908 1.00 0.00 H HETATM 193 H93 UNL 1 -2.597 -4.498 -1.303 1.00 0.00 H HETATM 194 H94 UNL 1 -2.758 0.194 3.556 1.00 0.00 H HETATM 195 H95 UNL 1 3.440 -3.132 2.173 1.00 0.00 H HETATM 196 H96 UNL 1 1.309 -4.563 1.363 1.00 0.00 H HETATM 197 H97 UNL 1 1.609 -3.584 -0.121 1.00 0.00 H HETATM 198 H98 UNL 1 2.971 -4.516 0.562 1.00 0.00 H HETATM 199 H99 UNL 1 1.132 -3.628 3.263 1.00 0.00 H HETATM 200 HA0 UNL 1 0.557 -2.077 2.682 1.00 0.00 H HETATM 201 HA1 UNL 1 2.709 -1.047 3.931 1.00 0.00 H HETATM 202 HA2 UNL 1 2.801 -2.727 4.572 1.00 0.00 H HETATM 203 HA3 UNL 1 1.343 -1.789 4.881 1.00 0.00 H CONECT 1 2 101 102 103 CONECT 2 3 104 105 CONECT 3 4 5 106 CONECT 4 107 108 109 CONECT 5 6 7 110 CONECT 6 111 112 CONECT 7 8 8 100 CONECT 8 9 CONECT 9 10 113 114 CONECT 10 11 100 115 CONECT 11 12 12 13 CONECT 13 14 116 CONECT 14 15 19 117 CONECT 15 16 118 119 CONECT 16 17 18 120 CONECT 17 121 122 123 CONECT 18 124 125 126 CONECT 19 20 20 21 CONECT 21 22 127 CONECT 22 23 28 128 CONECT 23 24 129 130 CONECT 24 25 131 132 CONECT 25 26 26 27 CONECT 27 133 CONECT 28 29 29 30 CONECT 30 31 134 CONECT 31 32 96 135 CONECT 32 33 33 34 CONECT 34 35 136 CONECT 35 36 94 137 CONECT 36 37 138 139 CONECT 37 38 140 141 CONECT 38 39 142 143 CONECT 39 40 144 145 CONECT 40 41 146 CONECT 41 42 42 43 CONECT 43 44 48 147 CONECT 44 45 148 149 CONECT 45 46 47 47 CONECT 46 150 151 CONECT 48 49 152 CONECT 49 50 50 51 CONECT 51 52 56 153 CONECT 52 53 154 155 CONECT 53 54 54 55 CONECT 55 156 CONECT 56 57 157 CONECT 57 58 58 59 CONECT 59 60 66 158 CONECT 60 61 159 160 CONECT 61 62 62 65 CONECT 62 63 161 CONECT 63 64 162 CONECT 64 65 65 163 CONECT 66 67 164 CONECT 67 68 68 69 CONECT 69 70 77 165 CONECT 70 71 166 167 CONECT 71 72 72 76 CONECT 72 73 168 CONECT 73 74 74 169 CONECT 74 75 170 CONECT 75 76 76 171 CONECT 76 172 CONECT 77 78 173 CONECT 78 79 79 80 CONECT 80 81 85 174 CONECT 81 82 83 175 CONECT 82 176 177 178 CONECT 83 84 179 180 CONECT 84 181 182 183 CONECT 85 86 184 CONECT 86 87 87 88 CONECT 88 89 93 185 CONECT 89 90 186 187 CONECT 90 91 188 189 CONECT 91 92 190 191 CONECT 92 192 193 CONECT 93 94 194 CONECT 94 95 95 CONECT 96 97 98 195 CONECT 97 196 197 198 CONECT 98 99 199 200 CONECT 99 201 202 203 END SMILES for HMDB0039305 (Bacitracin A)CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC INCHI for HMDB0039305 (Bacitracin A)InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1 3D Structure for HMDB0039305 (Bacitracin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H103N17O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1422.693 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1421.748941023 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | bacitracin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 22601-59-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MNJKVJAYSVAQLU-YOJCIBLDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB018855 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 388635 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 439542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 28669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
