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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:02 UTC

HMDB ID

HMDB0015566

Secondary Accession Numbers

HMDB15566

Metabolite Identification

Common Name

Dalfopristin

Description

Dalfopristin is a combination of two antibiotics (Dalfopristin and quinupristin) used to treat infections by staphylococci and by vancomycin-resistant Enterococcus faecium. It is not effective against Enterococcus faecalis infections. Dalfopristin inhibits the early phase of protein synthesis in the bacterial ribosome and quinupristin inhibits the late phase of protein synthesis.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231215422D          

 49 51  0  0  1  0            999 V2000
    4.4194   -0.8516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911   -0.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -3.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357   -1.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -2.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -2.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -1.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6164   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9423    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.9329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7775   -2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6159    2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9491   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3939   -1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    0.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8959    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018    2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0243    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 33  1  0  0  0  0
  7 36  1  0  0  0  0
  8 39  2  0  0  0  0
  9 40  2  0  0  0  0
 42 10  1  1  0  0  0
 11 16  1  0  0  0  0
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 14 39  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  1  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  6  0  0  0
 25 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 32 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 38 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

HMDB0015566
     RDKit          3D
Dalfopristin
 98100  0  0  0  0  0  0  0  0999 V2000
   10.2405    0.4491   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7614    0.3670   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.0675    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -1.4531    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810   -2.0082    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    0.1790   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.6958   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.2090   -1.2061 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2768    1.2898   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.8524   -2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -0.4618    0.3381 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1030   -1.2717    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9715   -1.7832   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3846   -1.9354   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -3.1385   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -3.0737   -0.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -4.4282   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -4.2196   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -5.1738   -1.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282   -2.8389   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -2.5698   -0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0296   -3.6797   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7825   -1.3934   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8488   -0.7748   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8235   -0.3139   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2895    0.0036    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863    1.2994    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476    1.1840    1.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
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 43 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 48 98  1  0
M  END


  Mrv0541 02231215422D          

 49 51  0  0  1  0            999 V2000
    4.4194   -0.8516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911   -0.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -3.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357   -1.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -2.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -2.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -1.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6164   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9423    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.9329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7775   -2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3322   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159    2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9491   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    0.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8959    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018    2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0243    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 33  1  0  0  0  0
  7 36  1  0  0  0  0
  8 39  2  0  0  0  0
  9 40  2  0  0  0  0
 42 10  1  1  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
 13 36  2  0  0  0  0
 14 39  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  1  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  6  0  0  0
 25 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 32 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015566

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9-,12-11-,23-18-/t24-,25-,28-,31?,32-/m1/s1

> <INCHI_KEY>
SUYRLXYYZQTJHF-FUODUHIRSA-N

> <FORMULA>
C34H50N4O9S

> <MOLECULAR_WEIGHT>
690.847

> <EXACT_MASS>
690.329849908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80166621797599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,10R,11R,12Z,17Z,19Z,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.581890930999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.645946938193209

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37862639151635

> <JCHEM_PKA_STRONGEST_BASIC>
7.087881835438928

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
182.83980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dalfopristin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015566
     RDKit          3D
Dalfopristin
 98100  0  0  0  0  0  0  0  0999 V2000
   10.2405    0.4491   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7614    0.3670   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.0675    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -1.4531    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810   -2.0082    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    0.1790   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.6958   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.2090   -1.2061 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2768    1.2898   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.8524   -2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -0.4618    0.3381 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4243   -1.8743    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.7884    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -1.1115    0.9831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.2717    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -0.8695    1.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -1.7832   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -1.0624   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.9354   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -3.1385   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -3.0737   -0.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -4.4282   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -4.2196   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -5.1738   -1.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282   -2.8389   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -2.5698   -0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0296   -3.6797   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7825   -1.3934   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8488   -0.7748   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8235   -0.3139   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238   -0.5628    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2895    0.0036    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863    1.2994    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476    1.1840    1.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    0.9132    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -0.2669    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    1.7360   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.8160    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    2.8667    1.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5347    2.2377    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    2.5162    0.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3423    3.7863   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    4.4157   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    4.7937    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    1.9952    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    1.2811    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    1.8008    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -0.0427    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6845    1.2975   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669    0.5629    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947   -0.4517   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541   -0.3364   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339    1.4047   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.0884   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073   -1.4794    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -2.6734    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -2.6879    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1586   -1.2294    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.1010    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    1.2245   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337   -1.7586   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -0.4271   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    0.1342    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -2.6185    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -2.1299    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -2.7963    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -1.1580    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.0007   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -4.5930   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -5.2127   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -2.5143   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -2.2514   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728   -2.2774    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286   -4.1214    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -1.0801   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8784   -0.4815   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7808    0.8082   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6544   -0.7168   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048   -0.8651    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -0.4652    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1674    2.1046    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    1.5068   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708    1.3027    2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    1.4557   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    3.7578   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    3.9806    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    3.0343    3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766    1.7257    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.6428    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    1.8411   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    3.5658   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    5.2020   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    3.7071   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    4.9908   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    5.5826    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    5.2944    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    4.2468    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -0.0710   -0.7883 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
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 11  1  0
 48 14  1  0
 21 17  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
 11 63  1  1
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 18 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  6
 42 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 48 98  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       8.249  -1.590   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       7.023  -1.310   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.474  -0.523   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.317  -0.814   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.516  -3.410   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.811  -6.531   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.422  -3.777   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.281   6.399   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      18.733  -2.689   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.323   1.032   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       9.684  -4.687   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.910  -2.604   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      14.168  -5.129   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      11.335   5.729   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.025  -2.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.617  -3.911   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.344  -2.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.752  -3.911   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.182  -2.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.640  -2.721   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.119  -5.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.978  -1.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.811   0.216   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.492   0.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.022   1.741   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.651  -5.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.048  -3.916   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.705  -2.067   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.833  -0.927   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.833   1.358   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.753   2.099   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.639   3.152   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.167  -4.185   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.981  -4.691   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.638  -2.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.553  -4.457   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.616   4.343   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.705  -3.434   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.880   5.224   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.535  -2.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.983  -0.663   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.013   0.877   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.872   5.819   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.624   2.367   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.377   5.489   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.845   3.696   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.735   4.763   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.881   4.512   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       7.918  -2.832   0.000  0.00  0.00           H+0
CONECT    1    3    4   15   19                                             
CONECT    2   20   23                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   33   36                                                       
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   42                                                            
CONECT   11   16   18   21                                                  
CONECT   12   22   27   28                                                  
CONECT   13   26   36                                                       
CONECT   14   39   43                                                       
CONECT   15    1   16   17   49                                             
CONECT   16   11   15   20                                                  
CONECT   17   15   18                                                       
CONECT   18   11   17                                                       
CONECT   19    1   22                                                       
CONECT   20    2    5   16                                                  
CONECT   21    6   11   26                                                  
CONECT   22   12   19                                                       
CONECT   23    2   24   25                                                  
CONECT   24   23   29   30                                                  
CONECT   25   23   31   32                                                  
CONECT   26   13   21   33                                                  
CONECT   27   12   34                                                       
CONECT   28   12   35                                                       
CONECT   29   24                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   25   37                                                       
CONECT   33    7   26                                                       
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36    7   13   38                                                  
CONECT   37   32   39                                                       
CONECT   38   36   40                                                       
CONECT   39    8   14   37                                                  
CONECT   40    9   38   41                                                  
CONECT   41   40   42                                                       
CONECT   42   10   41   44                                                  
CONECT   43   14   45                                                       
CONECT   44   42   46                                                       
CONECT   45   43   47                                                       
CONECT   46   44   47   48                                                  
CONECT   47   45   46                                                       
CONECT   48   46                                                            
CONECT   49   15                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

COMPND    HMDB0015566
HETATM    1  C1  UNL     1      10.240   0.449  -0.700  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.761   0.367  -0.966  1.00  0.00           C  
HETATM    3  N1  UNL     1       8.001  -0.068   0.177  1.00  0.00           N  
HETATM    4  C3  UNL     1       8.320  -1.453   0.446  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.581  -2.008   1.619  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.613   0.179  -0.033  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.991  -0.696  -1.124  1.00  0.00           C  
HETATM    8  S1  UNL     1       4.285  -0.209  -1.206  1.00  0.00           S  
HETATM    9  O1  UNL     1       4.277   1.290  -1.460  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.539  -0.852  -2.312  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.456  -0.462   0.338  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.424  -1.874   0.802  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.255  -1.788   1.808  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.294  -1.111   0.983  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.103  -1.272   0.836  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.833  -0.869   1.879  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.972  -1.783  -0.209  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.652  -1.062  -1.209  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.385  -1.935  -1.814  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.260  -3.138  -1.321  1.00  0.00           C  
HETATM   21  N3  UNL     1      -1.389  -3.074  -0.331  1.00  0.00           N  
HETATM   22  C14 UNL     1      -2.962  -4.428  -1.740  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.459  -4.220  -1.475  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.182  -5.174  -1.560  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.828  -2.839  -1.143  1.00  0.00           C  
HETATM   26  C17 UNL     1      -6.189  -2.570  -0.667  1.00  0.00           C  
HETATM   27  O6  UNL     1      -7.030  -3.680  -0.732  1.00  0.00           O  
HETATM   28  C18 UNL     1      -6.782  -1.393  -1.400  1.00  0.00           C  
HETATM   29  C19 UNL     1      -7.849  -0.775  -0.967  1.00  0.00           C  
HETATM   30  C20 UNL     1      -8.824  -0.314  -1.994  1.00  0.00           C  
HETATM   31  C21 UNL     1      -8.124  -0.563   0.426  1.00  0.00           C  
HETATM   32  C22 UNL     1      -7.290   0.004   1.273  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.586   1.299   0.996  1.00  0.00           C  
HETATM   34  N4  UNL     1      -5.248   1.184   1.558  1.00  0.00           N  
HETATM   35  C24 UNL     1      -4.060   0.913   0.829  1.00  0.00           C  
HETATM   36  O7  UNL     1      -3.592  -0.267   1.095  1.00  0.00           O  
HETATM   37  C25 UNL     1      -3.366   1.736  -0.112  1.00  0.00           C  
HETATM   38  C26 UNL     1      -2.681   2.816   0.195  1.00  0.00           C  
HETATM   39  C27 UNL     1      -1.478   2.867   1.038  1.00  0.00           C  
HETATM   40  C28 UNL     1      -1.535   2.238   2.371  1.00  0.00           C  
HETATM   41  C29 UNL     1      -0.211   2.516   0.243  1.00  0.00           C  
HETATM   42  C30 UNL     1       0.342   3.786  -0.412  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.639   4.416  -1.352  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.671   4.794   0.668  1.00  0.00           C  
HETATM   45  O8  UNL     1       0.741   1.995   1.082  1.00  0.00           O  
HETATM   46  C33 UNL     1       1.879   1.281   0.889  1.00  0.00           C  
HETATM   47  O9  UNL     1       2.969   1.801   1.328  1.00  0.00           O  
HETATM   48  C34 UNL     1       2.031  -0.043   0.228  1.00  0.00           C  
HETATM   49  H1  UNL     1      10.685   1.297  -1.269  1.00  0.00           H  
HETATM   50  H2  UNL     1      10.367   0.563   0.399  1.00  0.00           H  
HETATM   51  H3  UNL     1      10.795  -0.452  -1.004  1.00  0.00           H  
HETATM   52  H4  UNL     1       8.554  -0.336  -1.803  1.00  0.00           H  
HETATM   53  H5  UNL     1       8.434   1.405  -1.270  1.00  0.00           H  
HETATM   54  H6  UNL     1       8.190  -2.088  -0.454  1.00  0.00           H  
HETATM   55  H7  UNL     1       9.407  -1.479   0.681  1.00  0.00           H  
HETATM   56  H8  UNL     1       6.762  -2.673   1.215  1.00  0.00           H  
HETATM   57  H9  UNL     1       8.250  -2.688   2.184  1.00  0.00           H  
HETATM   58  H10 UNL     1       7.159  -1.229   2.286  1.00  0.00           H  
HETATM   59  H11 UNL     1       5.998   0.101   0.889  1.00  0.00           H  
HETATM   60  H12 UNL     1       6.501   1.225  -0.385  1.00  0.00           H  
HETATM   61  H13 UNL     1       6.134  -1.759  -0.935  1.00  0.00           H  
HETATM   62  H14 UNL     1       6.443  -0.427  -2.104  1.00  0.00           H  
HETATM   63  H15 UNL     1       3.959   0.134   1.160  1.00  0.00           H  
HETATM   64  H16 UNL     1       3.206  -2.618   0.024  1.00  0.00           H  
HETATM   65  H17 UNL     1       4.304  -2.130   1.424  1.00  0.00           H  
HETATM   66  H18 UNL     1       2.071  -2.796   2.122  1.00  0.00           H  
HETATM   67  H19 UNL     1       2.607  -1.158   2.654  1.00  0.00           H  
HETATM   68  H20 UNL     1      -1.555   0.001  -1.397  1.00  0.00           H  
HETATM   69  H21 UNL     1      -2.843  -4.593  -2.819  1.00  0.00           H  
HETATM   70  H22 UNL     1      -2.560  -5.213  -1.112  1.00  0.00           H  
HETATM   71  H23 UNL     1      -4.079  -2.514  -0.357  1.00  0.00           H  
HETATM   72  H24 UNL     1      -4.666  -2.251  -2.096  1.00  0.00           H  
HETATM   73  H25 UNL     1      -6.173  -2.277   0.425  1.00  0.00           H  
HETATM   74  H26 UNL     1      -7.129  -4.121   0.160  1.00  0.00           H  
HETATM   75  H27 UNL     1      -6.298  -1.080  -2.294  1.00  0.00           H  
HETATM   76  H28 UNL     1      -9.878  -0.482  -1.647  1.00  0.00           H  
HETATM   77  H29 UNL     1      -8.781   0.808  -2.139  1.00  0.00           H  
HETATM   78  H30 UNL     1      -8.654  -0.717  -3.000  1.00  0.00           H  
HETATM   79  H31 UNL     1      -9.105  -0.865   0.871  1.00  0.00           H  
HETATM   80  H32 UNL     1      -7.075  -0.465   2.243  1.00  0.00           H  
HETATM   81  H33 UNL     1      -7.167   2.105   1.516  1.00  0.00           H  
HETATM   82  H34 UNL     1      -6.619   1.507  -0.069  1.00  0.00           H  
HETATM   83  H35 UNL     1      -5.171   1.303   2.607  1.00  0.00           H  
HETATM   84  H36 UNL     1      -3.394   1.456  -1.211  1.00  0.00           H  
HETATM   85  H37 UNL     1      -3.079   3.758  -0.267  1.00  0.00           H  
HETATM   86  H38 UNL     1      -1.335   3.981   1.243  1.00  0.00           H  
HETATM   87  H39 UNL     1      -1.596   3.034   3.186  1.00  0.00           H  
HETATM   88  H40 UNL     1      -0.577   1.726   2.628  1.00  0.00           H  
HETATM   89  H41 UNL     1      -2.429   1.643   2.532  1.00  0.00           H  
HETATM   90  H42 UNL     1      -0.483   1.841  -0.591  1.00  0.00           H  
HETATM   91  H43 UNL     1       1.275   3.566  -0.956  1.00  0.00           H  
HETATM   92  H44 UNL     1      -1.254   5.202  -0.844  1.00  0.00           H  
HETATM   93  H45 UNL     1      -1.251   3.707  -1.921  1.00  0.00           H  
HETATM   94  H46 UNL     1      -0.041   4.991  -2.118  1.00  0.00           H  
HETATM   95  H47 UNL     1      -0.100   5.583   0.691  1.00  0.00           H  
HETATM   96  H48 UNL     1       1.639   5.294   0.447  1.00  0.00           H  
HETATM   97  H49 UNL     1       0.767   4.247   1.628  1.00  0.00           H  
HETATM   98  H50 UNL     1       1.624  -0.071  -0.788  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4    6
CONECT    4    5   54   55
CONECT    5   56   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   48   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   48
CONECT   15   16   16   17
CONECT   17   18   18   21
CONECT   18   19   68
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   69   70
CONECT   23   24   24   25
CONECT   25   26   71   72
CONECT   26   27   28   73
CONECT   27   74
CONECT   28   29   29   75
CONECT   29   30   31
CONECT   30   76   77   78
CONECT   31   32   32   79
CONECT   32   33   80
CONECT   33   34   81   82
CONECT   34   35   83
CONECT   35   36   36   37
CONECT   37   38   38   84
CONECT   38   39   85
CONECT   39   40   41   86
CONECT   40   87   88   89
CONECT   41   42   45   90
CONECT   42   43   44   91
CONECT   43   92   93   94
CONECT   44   95   96   97
CONECT   45   46
CONECT   46   47   47   48
CONECT   48   98
END

HMDB0015566
     RDKit          3D
Dalfopristin
 98100  0  0  0  0  0  0  0  0999 V2000
   10.2405    0.4491   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6R,10R,11R,12Z,17Z,19Z,21S)-6-[2-(Diethylamino)ethanesulphonyl]-14,21-dihydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),12,14,17,19,25(28)-hexaene-2,8,23-trione	Generator
Dalfopristin	MeSH
26-(2-Diethylaminoethyl)sulfonylpristamycin iib	MeSH
(6R,10R,11R,12Z,17Z,19Z,21S)-6-[2-(Diethylamino)ethanesulphonyl]-14,21-dihydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0,]octacosa-1(27),12,14,17,19,25(28)-hexaene-2,8,23-trione	Generator

Chemical Formula

C₃₄H₅₀N₄O₉S

Average Molecular Weight

690.847

Monoisotopic Molecular Weight

690.329849908

IUPAC Name

(6R,10R,11R,12Z,17Z,19Z,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone

Traditional Name

dalfopristin

CAS Registry Number

112362-50-2

SMILES

CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12

InChI Identifier

InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9-,12-11-,23-18-/t24-,25-,28-,31?,32-/m1/s1

InChI Key

SUYRLXYYZQTJHF-FUODUHIRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Azole
Oxazole
Pyrrolidine
Sulfone
Sulfonyl
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Heteroaromatic compound
Cyclic ketone
Tertiary aliphatic amine
Lactam
Tertiary amine
Amino acid or derivatives
Lactone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Amine
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015566)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.072 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	2.57	ALOGPS
logP	1.58	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	176.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	182.84 m³·mol⁻¹	ChemAxon
Polarizability	73.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	291.812	30932474
DeepCCS	[M+Na]+	266.004	30932474
AllCCS	[M+H]+	255.5	32859911
AllCCS	[M+H-H2O]+	254.7	32859911
AllCCS	[M+NH4]+	256.1	32859911
AllCCS	[M+Na]+	256.3	32859911
AllCCS	[M-H]-	236.6	32859911
AllCCS	[M+Na-2H]-	240.8	32859911
AllCCS	[M+HCOO]-	245.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dalfopristin	CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12	7492.5	Standard polar	33892256
Dalfopristin	CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12	4741.0	Standard non polar	33892256
Dalfopristin	CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5137.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dalfopristin,2TMS,isomer #1	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CNC(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5305.6	Semi standard non polar	33892256
Dalfopristin,2TMS,isomer #1	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CNC(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5107.9	Standard non polar	33892256
Dalfopristin,2TMS,isomer #1	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CNC(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	8330.5	Standard polar	33892256
Dalfopristin,2TMS,isomer #2	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)C=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CNC(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5349.8	Semi standard non polar	33892256
Dalfopristin,2TMS,isomer #2	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)C=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CNC(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5179.4	Standard non polar	33892256
Dalfopristin,2TMS,isomer #2	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)C=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CNC(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	8391.0	Standard polar	33892256
Dalfopristin,2TMS,isomer #3	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5251.1	Semi standard non polar	33892256
Dalfopristin,2TMS,isomer #3	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5123.7	Standard non polar	33892256
Dalfopristin,2TMS,isomer #3	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O[Si](C)(C)C)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	7648.8	Standard polar	33892256
Dalfopristin,2TMS,isomer #4	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(O[Si](C)(C)C)=C[C@H](O)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5199.7	Semi standard non polar	33892256
Dalfopristin,2TMS,isomer #4	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(O[Si](C)(C)C)=C[C@H](O)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5075.9	Standard non polar	33892256
Dalfopristin,2TMS,isomer #4	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)CC(O[Si](C)(C)C)=C[C@H](O)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	7865.7	Standard polar	33892256
Dalfopristin,2TMS,isomer #5	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)C=C(O[Si](C)(C)C)C[C@H](O)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5272.9	Semi standard non polar	33892256
Dalfopristin,2TMS,isomer #5	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)C=C(O[Si](C)(C)C)C[C@H](O)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	5157.2	Standard non polar	33892256
Dalfopristin,2TMS,isomer #5	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)C3=COC(=N3)C=C(O[Si](C)(C)C)C[C@H](O)/C=C(C)\C=C/CN([Si](C)(C)C)C(=O)/C=C\[C@@H](C)[C@@H](C(C)C)OC(=O)C12	7886.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug1-9500033000-e0c9e20be04ed61ad809	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dalfopristin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 10V, Positive-QTOF	splash10-000i-0907003000-4f1335836157942eea95	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 20V, Positive-QTOF	splash10-052r-9410323000-193f7a7ada018cf8941d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 40V, Positive-QTOF	splash10-0uxr-1923000000-0fe3cf1d8fd8c674fdae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 10V, Negative-QTOF	splash10-000i-0301219000-697058b835411e2f2448	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 20V, Negative-QTOF	splash10-004i-5900034000-d7f654c14264c78bfbee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 40V, Negative-QTOF	splash10-01t9-8954300000-adca2174d052186714fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 10V, Positive-QTOF	splash10-0006-0000009000-e96fd4f8c4c5cd5c355e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 20V, Positive-QTOF	splash10-0006-0000059000-756a9bafd30499d9c57b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 40V, Positive-QTOF	splash10-0udi-2000029000-028df85dbbe6be07c076	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 10V, Negative-QTOF	splash10-000i-0000009000-998bced8dbac2d19e1fa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 20V, Negative-QTOF	splash10-000i-0000019000-671a59d6fb8335356b0a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dalfopristin 40V, Negative-QTOF	splash10-00y3-2000039000-88e2901735ec7873a894	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01764	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01764	21059682	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4940480

KEGG Compound ID

C08033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dalfopristin

METLIN ID

Not Available

PubChem Compound

21943991

PDB ID

Not Available

ChEBI ID

Not Available

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

Lamb HM, Figgitt DP, Faulds D: Quinupristin/dalfopristin: a review of its use in the management of serious gram-positive infections. Drugs. 1999 Dec;58(6):1061-97. [PubMed:10651391 ]
Paradisi F, Corti G, Messeri D: Antistaphylococcal (MSSA, MRSA, MSSE, MRSE) antibiotics. Med Clin North Am. 2001 Jan;85(1):1-17. [PubMed:11190346 ]
Allington DR, Rivey MP: Quinupristin/dalfopristin: a therapeutic review. Clin Ther. 2001 Jan;23(1):24-44. [PubMed:11219478 ]
Manzella JP: Quinupristin-dalfopristin: a new antibiotic for severe gram-positive infections. Am Fam Physician. 2001 Dec 1;64(11):1863-6. [PubMed:11764864 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Rubinstein E, Prokocimer P, Talbot GH: Safety and tolerability of quinupristin/dalfopristin: administration guidelines. J Antimicrob Chemother. 1999 Sep;44 Suppl A:37-46. [PubMed:10511396 ]
Lamb HM, Figgitt DP, Faulds D: Quinupristin/dalfopristin: a review of its use in the management of serious gram-positive infections. Drugs. 1999 Dec;58(6):1061-97. [PubMed:10651391 ]
Bearden DT: Clinical pharmacokinetics of quinupristin/dalfopristin. Clin Pharmacokinet. 2004;43(4):239-52. [PubMed:15005638 ]
Delgado G Jr, Neuhauser MM, Bearden DT, Danziger LH: Quinupristin-dalfopristin: an overview. Pharmacotherapy. 2000 Dec;20(12):1469-85. [PubMed:11130220 ]

Showing metabocard for Dalfopristin (HMDB0015566)

MOL for HMDB0015566 (Dalfopristin)

3D MOL for HMDB0015566 (Dalfopristin)

3D SDF for HMDB0015566 (Dalfopristin)

3D-SDF for HMDB0015566 (Dalfopristin)

PDB for HMDB0015566 (Dalfopristin)

3D PDB for HMDB0015566 (Dalfopristin)

SMILES for HMDB0015566 (Dalfopristin)

INCHI for HMDB0015566 (Dalfopristin)

Structure for HMDB0015566 (Dalfopristin)

3D Structure for HMDB0015566 (Dalfopristin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References