Hmdb loader

Showing metabocard for Pimecrolimus (HMDB0014481)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:38 UTC
HMDB IDHMDB0014481
Secondary Accession Numbers
  • HMDB14481
Metabolite Identification
Common NamePimecrolimus
DescriptionPimecrolimus, also known as ASM 981 or elidel, 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. Pimecrolimus is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582753184
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014481 (Pimecrolimus)

337
  Mrv0541 02231214362D          

 58 61  0  0  1  0            999 V2000
    9.4257   -1.0135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1327   -1.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -1.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192   -0.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -0.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    2.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176    1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465    0.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358   -1.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9451    1.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8030    2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1232    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 56  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014481 (Pimecrolimus)

HMDB0014481
     RDKit          3D
Pimecrolimus
124127  0  0  0  0  0  0  0  0999 V2000
   -0.9839   -6.7722    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -5.7222    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -4.5645    0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5730   -5.1405   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -4.7050   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -5.5709   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -3.3487    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -2.4512   -0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7165   -2.9697   -1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -1.0775   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -0.0580   -0.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5140    0.2964   -1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -0.0777   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    1.1394    0.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3314    1.2262    0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    2.3252    1.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1471    2.4043    2.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    2.2469    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    1.4134    3.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    2.9904    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    3.7319    3.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    3.0270    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    4.3215    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    4.2144   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    3.3652   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8233    1.8651    0.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1956    0.7712    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    1.0872    2.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -0.4160    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406   -1.0673    0.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0108   -0.5301    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.3542    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4848    0.0761    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833    1.0508   -0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3710    1.7797   -0.1993 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    2.1801   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9646    3.0826    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075    4.3245    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    1.7419   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -1.3973   -1.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0856   -2.7172   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -1.7639   -1.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4973   -1.6947   -2.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -3.1742   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -3.4797   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -2.8215   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    3.5651    0.6477 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0840    3.2876   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    2.3820   -0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0429    3.1108    0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3286    3.2933    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -6.4210    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -7.7208    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -6.9573    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -6.1603   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -5.3328    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -4.2392    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -5.9224   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -4.9687   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842   -6.2416    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806   -6.2192   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -2.8892    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -3.5191    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -2.3931   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142   -3.8094   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7251   -3.3761   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -2.1411   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -1.0117    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.9020   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -0.5720    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9715   -1.1792   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0813    0.2261   -2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346    0.3717   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    0.9981    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    1.7191    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    4.5073    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    5.1794    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    3.6035   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    5.1932   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    4.0623   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.9055   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.5176   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    2.7711    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4032   -0.2386    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -1.2893    2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    0.5621    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6136   -0.9465    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635    0.2110    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0580    2.7491   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7631    4.7797   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175    5.0175    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    2.4744   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    1.6792   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.6119   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -3.3727   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -2.6218   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -3.1847   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.0950   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.9450   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -3.2848    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -3.9356   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    3.8907    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    5.5639    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373    5.0305    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5042    4.2497   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    2.7825   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8970    2.3667    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9036    3.9986    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53119  1  0
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 54121  1  6
 56122  1  0
 56123  1  0
 56124  1  0
M  END
Download

3D SDF for HMDB0014481 (Pimecrolimus)

337
  Mrv0541 02231214362D          

 58 61  0  0  1  0            999 V2000
    9.4257   -1.0135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1327   -1.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -1.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192   -0.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -0.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    2.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176    1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465    0.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358   -1.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9424   -1.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5434   -1.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3521   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -0.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7524   -1.5874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9555   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.5769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7409   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    0.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2320    1.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3050    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370    0.3293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9451   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -0.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2320    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610    1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    2.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0885    2.4388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9465    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.0263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5176    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    1.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8030    2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    0.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
 16  3  1  6  0  0  0
  3 45  1  0  0  0  0
 19  4  1  1  0  0  0
  4 46  1  0  0  0  0
 18  5  1  6  0  0  0
  6 35  1  0  0  0  0
  6 43  1  0  0  0  0
  7 23  2  0  0  0  0
 28  8  1  1  0  0  0
  8 55  1  0  0  0  0
  9 30  2  0  0  0  0
 42 10  1  1  0  0  0
 11 43  2  0  0  0  0
 12 52  2  0  0  0  0
 13 25  1  0  0  0  0
 13 30  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 57  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 39  1  6  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  1  0  0  0
 25 33  1  0  0  0  0
 25 43  1  0  0  0  0
 25 58  1  1  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 44  1  0  0  0  0
 31 32  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  1  0  0  0
 36 42  1  0  0  0  0
 36 49  1  6  0  0  0
 37 38  1  0  0  0  0
 40 41  2  0  0  0  0
 41 51  1  0  0  0  0
 42 47  1  0  0  0  0
 44 50  2  0  0  0  0
 44 53  1  0  0  0  0
 47 52  1  0  0  0  0
 48 50  1  0  0  0  0
 48 52  1  0  0  0  0
 48 54  1  6  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014481

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28-,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1

> <INCHI_KEY>
KASDHRXLYQOAKZ-KDCWXYOMSA-N

> <FORMULA>
C43H68ClNO11

> <MOLECULAR_WEIGHT>
810.453

> <EXACT_MASS>
809.44808973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
87.86845296794988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13S,14S,17R,18Z,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
6.808131370666668

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.66327647637415

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955625146449202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370881455248625

> <JCHEM_POLAR_SURFACE_AREA>
158.13000000000002

> <JCHEM_REFRACTIVITY>
214.02620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elidel

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014481 (Pimecrolimus)

HMDB0014481
     RDKit          3D
Pimecrolimus
124127  0  0  0  0  0  0  0  0999 V2000
   -0.9839   -6.7722    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -5.7222    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -4.5645    0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5730   -5.1405   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -4.7050   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -5.5709   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -3.3487    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -2.4512   -0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7165   -2.9697   -1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -1.0775   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -0.0580   -0.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5140    0.2964   -1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -0.0777   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    1.1394    0.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3314    1.2262    0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    2.3252    1.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1471    2.4043    2.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    2.2469    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    1.4134    3.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    2.9904    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    3.7319    3.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    3.0270    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    4.3215    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    4.2144   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    3.3652   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    2.3403   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    1.8651    0.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1956    0.7712    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    1.0872    2.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -0.4160    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406   -1.0673    0.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0108   -0.5301    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.3542    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -0.1790   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    0.3453   -0.2185 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9948    0.2122    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    0.0761    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833    1.0508   -0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3270    3.6035   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6332    4.0623   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.9055   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.5176   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6136   -0.9465    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8805    0.5390   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580    2.7491   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959    4.1466   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    4.7797   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5703   -0.6119   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -3.3727   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -2.6218   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -3.1847   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.0950   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.9450   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -3.2848    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014481 (Pimecrolimus)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 337                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0      17.595  -1.892   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0      11.448  -2.273   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.250  -4.470   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.475  -3.614   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.049  -0.785   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.832   2.242   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.935  -0.493   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.129   1.141   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.373  -0.068   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.638   5.229   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.166   3.012   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.498   5.322   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      14.833   1.472   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.960  -1.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.959  -2.690   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.348  -3.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.857  -3.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.537  -1.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.871  -2.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.384  -2.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.985  -1.077   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.450  -3.077   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.024  -1.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.055   1.078   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.500   2.242   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.503   1.605   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.788  -0.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.682   0.615   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.498  -1.476   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.833  -0.068   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.968  -1.429   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.415  -0.902   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.500   3.782   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.167   2.242   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.832   3.782   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.499   4.552   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.833   4.552   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.167   3.782   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.334  -2.473   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.876   2.068   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.359   2.335   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.165   3.782   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.166   1.472   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.409  -0.387   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.637  -5.961   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.341  -5.148   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.831   4.552   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.498   2.242   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.832   5.322   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.409   1.153   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.369   1.155   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.498   3.782   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.882   1.060   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.963   2.108   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.309   0.152   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.080   3.370   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0       9.655  -0.681   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.286   1.029   0.000  0.00  0.00           H+0
CONECT    1   32                                                            
CONECT    2   14   18                                                       
CONECT    3   16   45                                                       
CONECT    4   19   46                                                       
CONECT    5   18                                                            
CONECT    6   35   43                                                       
CONECT    7   23                                                            
CONECT    8   28   55                                                       
CONECT    9   30                                                            
CONECT   10   42                                                            
CONECT   11   43                                                            
CONECT   12   52                                                            
CONECT   13   25   30   34                                                  
CONECT   14    2   16   19   57                                             
CONECT   15   17   18   22                                                  
CONECT   16    3   14   17                                                  
CONECT   17   15   16                                                       
CONECT   18    2    5   15   23                                             
CONECT   19    4   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   29   39                                                  
CONECT   22   15                                                            
CONECT   23    7   18   30                                                  
CONECT   24   26   27   40                                                  
CONECT   25   13   33   43   58                                             
CONECT   26   24   28                                                       
CONECT   27   24   31                                                       
CONECT   28    8   26   32                                                  
CONECT   29   21   44                                                       
CONECT   30    9   13   23                                                  
CONECT   31   27   32                                                       
CONECT   32    1   28   31                                                  
CONECT   33   25   37                                                       
CONECT   34   13   38                                                       
CONECT   35    6   36   41                                                  
CONECT   36   35   42   49                                                  
CONECT   37   33   38                                                       
CONECT   38   34   37                                                       
CONECT   39   21                                                            
CONECT   40   24   41                                                       
CONECT   41   35   40   51                                                  
CONECT   42   10   36   47                                                  
CONECT   43    6   11   25                                                  
CONECT   44   29   50   53                                                  
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47   42   52                                                       
CONECT   48   50   52   54                                                  
CONECT   49   36                                                            
CONECT   50   44   48                                                       
CONECT   51   41                                                            
CONECT   52   12   47   48                                                  
CONECT   53   44                                                            
CONECT   54   48   56                                                       
CONECT   55    8                                                            
CONECT   56   54                                                            
CONECT   57   14                                                            
CONECT   58   25                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END
Download

3D PDB for HMDB0014481 (Pimecrolimus)

COMPND    HMDB0014481
HETATM    1  C1  UNL     1      -0.984  -6.772   1.182  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.363  -5.722   0.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.358  -4.564   0.155  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.573  -5.140  -0.456  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.755  -4.705  -0.072  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.969  -5.571  -0.211  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.959  -3.349   0.515  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.687  -2.451  -0.432  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.717  -2.970  -1.854  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.045  -1.077  -0.343  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.150  -0.058  -0.235  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.514   0.296  -1.523  1.00  0.00           O  
HETATM   13  C12 UNL     1      -6.808  -0.078  -1.859  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.740   1.139   0.588  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.331   1.226   0.713  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.061   2.325   1.492  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.147   2.404   2.412  1.00  0.00           O  
HETATM   18  C15 UNL     1      -1.856   2.247   2.318  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.903   1.413   3.296  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.617   2.990   2.179  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.224   3.732   3.178  1.00  0.00           O  
HETATM   22  N1  UNL     1       0.260   3.027   1.073  1.00  0.00           N  
HETATM   23  C17 UNL     1       0.689   4.321   0.534  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.566   4.214  -0.971  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.771   3.365  -1.393  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.077   2.340  -0.313  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.823   1.865   0.389  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.196   0.771   1.314  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.081   1.087   2.555  1.00  0.00           O  
HETATM   30  O7  UNL     1       1.604  -0.416   0.941  1.00  0.00           O  
HETATM   31  C23 UNL     1       2.641  -1.067   0.326  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.011  -0.530   0.587  1.00  0.00           C  
HETATM   33  C25 UNL     1       4.389  -0.354   2.008  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.857  -0.179  -0.335  1.00  0.00           C  
HETATM   35  C27 UNL     1       6.199   0.345  -0.219  1.00  0.00           C  
HETATM   36  C28 UNL     1       6.995   0.212   0.999  1.00  0.00           C  
HETATM   37  C29 UNL     1       8.485   0.076   0.560  1.00  0.00           C  
HETATM   38  C30 UNL     1       8.783   1.051  -0.540  1.00  0.00           C  
HETATM   39 CL1  UNL     1      10.371   1.780  -0.199  1.00  0.00          CL  
HETATM   40  C31 UNL     1       7.778   2.180  -0.610  1.00  0.00           C  
HETATM   41  O8  UNL     1       7.965   3.083   0.425  1.00  0.00           O  
HETATM   42  C32 UNL     1       8.407   4.325   0.013  1.00  0.00           C  
HETATM   43  C33 UNL     1       6.368   1.742  -0.786  1.00  0.00           C  
HETATM   44  C34 UNL     1       2.371  -1.397  -1.124  1.00  0.00           C  
HETATM   45  C35 UNL     1       3.086  -2.717  -1.437  1.00  0.00           C  
HETATM   46  C36 UNL     1       0.873  -1.764  -1.169  1.00  0.00           C  
HETATM   47  O9  UNL     1       0.497  -1.695  -2.506  1.00  0.00           O  
HETATM   48  C37 UNL     1       0.669  -3.174  -0.670  1.00  0.00           C  
HETATM   49  C38 UNL     1      -0.779  -3.480  -0.677  1.00  0.00           C  
HETATM   50  O10 UNL     1      -1.510  -2.821  -1.386  1.00  0.00           O  
HETATM   51  C39 UNL     1      -3.147   3.565   0.648  1.00  0.00           C  
HETATM   52  C40 UNL     1      -3.796   4.661   1.493  1.00  0.00           C  
HETATM   53  C41 UNL     1      -4.084   3.288  -0.506  1.00  0.00           C  
HETATM   54  C42 UNL     1      -5.226   2.382  -0.083  1.00  0.00           C  
HETATM   55  O11 UNL     1      -6.043   3.111   0.766  1.00  0.00           O  
HETATM   56  C43 UNL     1      -7.329   3.293   0.322  1.00  0.00           C  
HETATM   57  H1  UNL     1      -1.935  -6.421   1.637  1.00  0.00           H  
HETATM   58  H2  UNL     1      -1.192  -7.721   0.640  1.00  0.00           H  
HETATM   59  H3  UNL     1      -0.296  -6.957   2.054  1.00  0.00           H  
HETATM   60  H4  UNL     1      -0.164  -6.160  -0.705  1.00  0.00           H  
HETATM   61  H5  UNL     1       0.575  -5.333   0.743  1.00  0.00           H  
HETATM   62  H6  UNL     1      -1.549  -4.239   1.213  1.00  0.00           H  
HETATM   63  H7  UNL     1      -2.538  -5.922  -1.224  1.00  0.00           H  
HETATM   64  H8  UNL     1      -5.892  -4.969  -0.311  1.00  0.00           H  
HETATM   65  H9  UNL     1      -5.084  -6.242   0.672  1.00  0.00           H  
HETATM   66  H10 UNL     1      -4.881  -6.219  -1.128  1.00  0.00           H  
HETATM   67  H11 UNL     1      -3.034  -2.889   0.894  1.00  0.00           H  
HETATM   68  H12 UNL     1      -4.606  -3.519   1.426  1.00  0.00           H  
HETATM   69  H13 UNL     1      -5.767  -2.393  -0.117  1.00  0.00           H  
HETATM   70  H14 UNL     1      -4.014  -3.809  -1.929  1.00  0.00           H  
HETATM   71  H15 UNL     1      -5.725  -3.376  -2.139  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.532  -2.141  -2.553  1.00  0.00           H  
HETATM   73  H17 UNL     1      -3.330  -1.012   0.506  1.00  0.00           H  
HETATM   74  H18 UNL     1      -3.492  -0.902  -1.284  1.00  0.00           H  
HETATM   75  H19 UNL     1      -6.041  -0.572   0.201  1.00  0.00           H  
HETATM   76  H20 UNL     1      -6.971  -1.179  -1.799  1.00  0.00           H  
HETATM   77  H21 UNL     1      -7.081   0.226  -2.870  1.00  0.00           H  
HETATM   78  H22 UNL     1      -7.535   0.372  -1.127  1.00  0.00           H  
HETATM   79  H23 UNL     1      -5.200   0.998   1.608  1.00  0.00           H  
HETATM   80  H24 UNL     1      -4.009   1.719   3.109  1.00  0.00           H  
HETATM   81  H25 UNL     1       1.768   4.507   0.827  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.143   5.179   0.904  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.327   3.603  -1.201  1.00  0.00           H  
HETATM   84  H28 UNL     1       0.568   5.193  -1.480  1.00  0.00           H  
HETATM   85  H29 UNL     1       2.633   4.062  -1.424  1.00  0.00           H  
HETATM   86  H30 UNL     1       1.640   2.905  -2.372  1.00  0.00           H  
HETATM   87  H31 UNL     1       2.593   1.518  -0.842  1.00  0.00           H  
HETATM   88  H32 UNL     1       2.759   2.771   0.446  1.00  0.00           H  
HETATM   89  H33 UNL     1       0.086   1.509  -0.360  1.00  0.00           H  
HETATM   90  H34 UNL     1       2.683  -2.096   0.826  1.00  0.00           H  
HETATM   91  H35 UNL     1       3.403  -0.239   2.574  1.00  0.00           H  
HETATM   92  H36 UNL     1       4.784  -1.289   2.482  1.00  0.00           H  
HETATM   93  H37 UNL     1       4.912   0.562   2.254  1.00  0.00           H  
HETATM   94  H38 UNL     1       4.450  -0.304  -1.377  1.00  0.00           H  
HETATM   95  H39 UNL     1       6.788  -0.276  -1.012  1.00  0.00           H  
HETATM   96  H40 UNL     1       7.064   1.178   1.590  1.00  0.00           H  
HETATM   97  H41 UNL     1       6.827  -0.671   1.637  1.00  0.00           H  
HETATM   98  H42 UNL     1       8.614  -0.947   0.157  1.00  0.00           H  
HETATM   99  H43 UNL     1       9.164   0.211   1.397  1.00  0.00           H  
HETATM  100  H44 UNL     1       8.881   0.539  -1.522  1.00  0.00           H  
HETATM  101  H45 UNL     1       8.058   2.749  -1.541  1.00  0.00           H  
HETATM  102  H46 UNL     1       9.396   4.147  -0.507  1.00  0.00           H  
HETATM  103  H47 UNL     1       7.763   4.780  -0.773  1.00  0.00           H  
HETATM  104  H48 UNL     1       8.617   5.018   0.823  1.00  0.00           H  
HETATM  105  H49 UNL     1       5.696   2.474  -0.321  1.00  0.00           H  
HETATM  106  H50 UNL     1       6.061   1.679  -1.867  1.00  0.00           H  
HETATM  107  H51 UNL     1       2.570  -0.612  -1.840  1.00  0.00           H  
HETATM  108  H52 UNL     1       2.905  -3.373  -0.534  1.00  0.00           H  
HETATM  109  H53 UNL     1       4.175  -2.622  -1.494  1.00  0.00           H  
HETATM  110  H54 UNL     1       2.739  -3.185  -2.362  1.00  0.00           H  
HETATM  111  H55 UNL     1       0.298  -1.095  -0.522  1.00  0.00           H  
HETATM  112  H56 UNL     1       1.285  -1.945  -3.048  1.00  0.00           H  
HETATM  113  H57 UNL     1       1.084  -3.285   0.357  1.00  0.00           H  
HETATM  114  H58 UNL     1       1.136  -3.936  -1.359  1.00  0.00           H  
HETATM  115  H59 UNL     1      -2.171   3.891   0.256  1.00  0.00           H  
HETATM  116  H60 UNL     1      -3.127   5.564   1.529  1.00  0.00           H  
HETATM  117  H61 UNL     1      -4.737   5.031   1.035  1.00  0.00           H  
HETATM  118  H62 UNL     1      -4.049   4.313   2.511  1.00  0.00           H  
HETATM  119  H63 UNL     1      -4.504   4.250  -0.855  1.00  0.00           H  
HETATM  120  H64 UNL     1      -3.567   2.783  -1.348  1.00  0.00           H  
HETATM  121  H65 UNL     1      -5.845   2.107  -0.956  1.00  0.00           H  
HETATM  122  H66 UNL     1      -7.260   3.841  -0.663  1.00  0.00           H  
HETATM  123  H67 UNL     1      -7.897   2.367   0.115  1.00  0.00           H  
HETATM  124  H68 UNL     1      -7.904   3.999   0.967  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   49   62
CONECT    4    5    5   63
CONECT    5    6    7
CONECT    6   64   65   66
CONECT    7    8   67   68
CONECT    8    9   10   69
CONECT    9   70   71   72
CONECT   10   11   73   74
CONECT   11   12   14   75
CONECT   12   13
CONECT   13   76   77   78
CONECT   14   15   54   79
CONECT   15   16
CONECT   16   17   18   51
CONECT   17   80
CONECT   18   19   19   20
CONECT   20   21   21   22
CONECT   22   23   27
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   44   90
CONECT   32   33   34   34
CONECT   33   91   92   93
CONECT   34   35   94
CONECT   35   36   43   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39   40  100
CONECT   40   41   43  101
CONECT   41   42
CONECT   42  102  103  104
CONECT   43  105  106
CONECT   44   45   46  107
CONECT   45  108  109  110
CONECT   46   47   48  111
CONECT   47  112
CONECT   48   49  113  114
CONECT   49   50   50
CONECT   51   52   53  115
CONECT   52  116  117  118
CONECT   53   54  119  120
CONECT   54   55  121
CONECT   55   56
CONECT   56  122  123  124
END
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SMILES for HMDB0014481 (Pimecrolimus)

[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC
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INCHI for HMDB0014481 (Pimecrolimus)

InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28-,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ASM 981HMDB
SDZ ASM 981HMDB
33-Epi-chloro-33-desoxyascomycinHMDB
ElidelHMDB
Novartis brand OF pimecrolimusHMDB
SDZ-ASM-981HMDB
PimecrolimusMeSH
Chemical FormulaC43H68ClNO11
Average Molecular Weight810.453
Monoisotopic Molecular Weight809.44808973
IUPAC Name(1R,9S,12S,13S,14S,17R,18Z,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone
Traditional Nameelidel
CAS Registry Number137071-32-0
SMILES
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC
InChI Identifier
InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28-,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
InChI KeyKASDHRXLYQOAKZ-KDCWXYOMSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolide lactams
Sub ClassNot Available
Direct ParentMacrolide lactams
Alternative Parents
Substituents
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolide
  • Alpha-amino acid or derivatives
  • Cyclohexyl halide
  • Oxane
  • Piperidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Hemiacetal
  • Ketone
  • Lactam
  • Lactone
  • Secondary alcohol
  • Cyclic ketone
  • Organoheterocyclic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organohalogen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0015 g/LNot Available
LogP4.4Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0015 g/LALOGPS
logP4.36ALOGPS
logP6.81ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area158.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity214.03 m³·mol⁻¹ChemAxon
Polarizability87.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-304.46830932474
DeepCCS[M+Na]+278.24230932474
AllCCS[M+H]+270.132859911
AllCCS[M+H-H2O]+269.532859911
AllCCS[M+NH4]+270.732859911
AllCCS[M+Na]+270.832859911
AllCCS[M-H]-260.232859911
AllCCS[M+Na-2H]-267.032859911
AllCCS[M+HCOO]-274.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.54 minutes32390414
Predicted by Siyang on May 30, 202225.0141 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.32 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid68.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5058.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid259.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid326.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid245.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1210.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1095.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)114.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2192.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid962.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2566.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid642.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid681.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate100.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA259.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pimecrolimus[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC5933.1Standard polar33892256
Pimecrolimus[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC4799.2Standard non polar33892256
Pimecrolimus[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC5419.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pimecrolimus GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pimecrolimus GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pimecrolimus GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pimecrolimus GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 10V, Positive-QTOFsplash10-03dl-0200001930-f4bb642a4d4f486c209a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 20V, Positive-QTOFsplash10-0596-1600005910-9dd8c9e2bff41ccbfc122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 40V, Positive-QTOFsplash10-05fr-9200008700-0fe27d0204e5557d9f2b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 10V, Negative-QTOFsplash10-0a4i-0000000390-3929233ab0243446a3b22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 20V, Negative-QTOFsplash10-052f-0000000920-7452e58c70586e87e40a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 40V, Negative-QTOFsplash10-03dl-4000001900-5bee15aff2ef0290c7bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 10V, Negative-QTOFsplash10-0a4i-0000000190-f926d21ad4c14e2a5e9a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 20V, Negative-QTOFsplash10-0a4i-1000000960-0fca3bfc5ce1d40d5f702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 40V, Negative-QTOFsplash10-0532-1300008920-c6c7778a86de0fae977f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 10V, Positive-QTOFsplash10-03di-0200001790-ffc173ba0e1f13f4fdbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 20V, Positive-QTOFsplash10-03di-0200000950-8f0c6efeed9be08a63e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pimecrolimus 40V, Positive-QTOFsplash10-0fai-3500000900-062c1f27c7506c5aa8032021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00337 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00337 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPimecrolimus
METLIN IDNot Available
PubChem Compound17753757
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Grassberger M, Baumruker T, Enz A, Hiestand P, Hultsch T, Kalthoff F, Schuler W, Schulz M, Werner FJ, Winiski A, Wolff B, Zenke G: A novel anti-inflammatory drug, SDZ ASM 981, for the treatment of skin diseases: in vitro pharmacology. Br J Dermatol. 1999 Aug;141(2):264-73. [PubMed:10468798 ]

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
  1. Zollinger M, Waldmeier F, Hartmann S, Zenke G, Zimmerlin AG, Glaenzel U, Baldeck JP, Schweitzer A, Berthier S, Moenius T, Grassberger MA: Pimecrolimus: absorption, distribution, metabolism, and excretion in healthy volunteers after a single oral dose and supplementary investigations in vitro. Drug Metab Dispos. 2006 May;34(5):765-74. Epub 2006 Feb 7. [PubMed:16467136 ]
Enzyme Details
2. Serine/threonine-protein kinase mTOR
General function:
Involved in binding
Specific function:
Kinase subunit of both mTORC1 and mTORC2, which regulate cell growth and survival in response to nutrient and hormonal signals. mTORC1 is activated in response to growth factors or amino-acids. Amino-acid-signaling to mTORC1 is mediated by Rag GTPases, which cause amino-acid-induced relocalization of mTOR within the endomembrane system. Growth factor-stimulated mTORC1 activation involves AKT1-mediated phosphorylation of TSC1-TSC2, which leads to the activation of the RHEB GTPase that potently activates the protein kinase activity of mTORC1. Activated mTORC1 up-regulates protein synthesis by phosphorylating key regulators of mRNA translation and ribosome synthesis. mTORC1 phosphorylates EIF4EBP1 and releases it from inhibiting the elongation initiation factor 4E (eiF4E). mTORC1 phosphorylates and activates S6K1 at 'Thr-421', which then promotes protein synthesis by phosphorylating PDCD4 and targeting it for degradation. mTORC2 is also activated by growth factors, but seems to be nutrient- insensitive. mTORC2 seems to function upstream of Rho GTPases to regulate the actin cytoskeleton, probably by activating one or more Rho-type guanine nucleotide exchange factors. mTORC2 promotes the serum-induced formation of stress-fibers or F-actin. mTORC2 plays a critical role in AKT1 'Ser-473' phosphorylation, which may facilitate the phosphorylation of the activation loop of AKT1 on 'Thr-308' by PDK1 which is a prerequisite for full activation. mTORC2 regulates the phosphorylation of SGK1 at 'Ser-422'. mTORC2 also modulates the phosphorylation of PRKCA on 'Ser-657'
Gene Name:
MTOR
Uniprot ID:
P42345
Molecular weight:
288889.0
References
  1. Reitamo S, Remitz A, Kyllonen H, Saarikko J: Topical noncorticosteroid immunomodulation in the treatment of atopic dermatitis. Am J Clin Dermatol. 2002;3(6):381-8. [PubMed:12113647 ]
Enzyme Details
3. Peptidyl-prolyl cis-trans isomerase FKBP1A
General function:
Involved in protein folding
Specific function:
May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides
Gene Name:
FKBP1A
Uniprot ID:
P62942
Molecular weight:
11950.7
References
  1. Reitamo S, Remitz A, Kyllonen H, Saarikko J: Topical noncorticosteroid immunomodulation in the treatment of atopic dermatitis. Am J Clin Dermatol. 2002;3(6):381-8. [PubMed:12113647 ]