Np mrd loader

Showing NP-Card for Rapamycin (NP0003472)

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Record Information
Version2.0
Created at2020-12-09 00:42:50 UTC
Updated at2021-07-15 16:46:30 UTC
NP-MRD IDNP0003472
Secondary Accession NumbersNone
Natural Product Identification
Common NameRapamycin
Provided ByNPAtlasNPAtlas Logo
Description Rapamycin is found in Streptomyces and Streptomyces hygroscopicus AY B-994. Rapamycin was first documented in 1975 (PMID: 1102509). Based on a literature review a small amount of articles have been published on rapamycin; (PMID: 34595181) (PMID: 34594408) (PMID: 34594200) (PMID: 34593436).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003472 (Rapamycin)


  Mrv1652307012117093D          

144147  0  0  0  0            999 V2000
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 65142  1  0  0  0  0
 65143  1  0  0  0  0
 65144  1  0  0  0  0
M  END
Download

3D MOL for NP0003472 (Rapamycin)

     RDKit          3D

144147  0  0  0  0  0  0  0  0999 V2000
   -6.4769   -3.2622    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843   -2.4576   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -1.2556    0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9980   -0.9912    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -2.0204    1.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3540   -1.3308    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -2.3740    3.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -3.4356    2.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6512   -4.5917    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -3.9178    1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1425   -4.5570    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -2.9381    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -4.9368    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -6.0471    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -4.7552   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -5.6497   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -3.7206   -1.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -3.0376   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -2.3288   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -3.0755   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -3.5899   -1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -3.2354   -0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1940   -1.7942   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -1.4188   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -1.0629   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.1041   -0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4797   -0.0708   -0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2767    0.9018   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -1.3757   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164   -1.3248    0.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5475   -0.6361   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -1.0242    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674   -1.3941    2.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1824   -0.2935    2.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -2.6049    2.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4529   -3.7601    2.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -4.2683    3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -2.7557    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.2244   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.3882   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    3.2731   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    2.6566   -2.4381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2824    2.0088   -3.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    4.1491   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    4.8543   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    6.2564   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    4.1899   -1.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6102    3.3319   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    5.1032   -1.4911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2956    5.8409   -2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    7.1941   -2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    4.1524   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.2775   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    4.2254    0.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8381    5.0731    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    2.8030    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    2.7492    1.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0312    1.6588    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    2.8966    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786    2.6123    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8469    1.3088    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0559    0.2063    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973    0.0125   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -0.2268   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.4635   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -3.5598    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -4.2268   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788   -2.8164    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -1.3359    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.0227    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -0.9537   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -2.5500    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -0.7183    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2157   -5.0678    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -4.2149    3.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -5.3461    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4374   -3.8605   -3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8498   -2.2426   -4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65144  1  0
M  END
Download

3D SDF for NP0003472 (Rapamycin)


  Mrv1652307012117093D          

144147  0  0  0  0            999 V2000
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 56132  1  0  0  0  0
 57133  1  1  0  0  0
 58134  1  0  0  0  0
 58135  1  0  0  0  0
 58136  1  0  0  0  0
 59137  1  0  0  0  0
 60138  1  0  0  0  0
 61139  1  0  0  0  0
 62140  1  0  0  0  0
 63141  1  0  0  0  0
 65142  1  0  0  0  0
 65143  1  0  0  0  0
 65144  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12-,31-17-,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1

> <INCHI_KEY>
QFJCIRLUMZQUOT-BLBZBZKNSA-N

> <FORMULA>
C51H79NO13

> <MOLECULAR_WEIGHT>
914.187

> <EXACT_MASS>
913.555141608

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.70645312806377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
7.45083982266667

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.368197872426823

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963727691413887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703

> <JCHEM_POLAR_SURFACE_AREA>
195.42999999999995

> <JCHEM_REFRACTIVITY>
250.66320000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003472 (Rapamycin)

     RDKit          3D

144147  0  0  0  0  0  0  0  0999 V2000
   -6.4769   -3.2622    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843   -2.4576   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -1.2556    0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9980   -0.9912    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -2.0204    1.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3540   -1.3308    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -2.3740    3.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -3.4356    2.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6512   -4.5917    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -3.9178    1.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1425   -4.5570    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -2.9381    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -4.9368    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -6.0471    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -4.7552   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -5.6497   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -3.7206   -1.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -3.0376   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -2.3288   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -3.0755   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -3.5899   -1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -3.2354   -0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1940   -1.7942   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -1.4188   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -1.0629   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.1041   -0.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4797   -0.0708   -0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2767    0.9018   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -1.3757   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164   -1.3248    0.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5475   -0.6361   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -1.0242    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674   -1.3941    2.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1824   -0.2935    2.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -2.6049    2.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4529   -3.7601    2.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -4.2683    3.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -2.7557    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.2244   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.3882   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    3.2731   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    2.6566   -2.4381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2824    2.0088   -3.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    4.1491   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    4.8543   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    6.2564   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    4.1899   -1.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6102    3.3319   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    5.1032   -1.4911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2956    5.8409   -2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    7.1941   -2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    4.1524   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.2775   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    4.2254    0.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8381    5.0731    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    2.8030    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    2.7492    1.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0312    1.6588    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    2.8966    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786    2.6123    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8469    1.3088    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0559    0.2063    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973    0.0125   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -0.2268   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.4635   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -3.5598    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -4.2268   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788   -2.8164    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -1.3359    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.0227    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -0.9537   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -2.5500    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -0.7183    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -0.6746    2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -2.7631    3.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.9194    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -2.9552    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -5.0678    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -4.2149    3.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -5.3461    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -5.1988    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -3.8605   -3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -2.4160   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -2.2426   -4.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.2779   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -2.4566   -3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -3.9450   -3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -4.7097   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -3.3061   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -3.7688    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.2225   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.4309    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.2891   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6575    1.7716   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    0.3089   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -1.8834   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -2.0203    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -0.8557    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577   -1.0558   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.4663    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -0.1637    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3668   -1.8338    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6806   -1.6077    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188   -0.3290    3.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -2.3813    3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3638   -3.5342    4.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731   -4.6304    3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719   -5.1501    3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057   -3.2554    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -3.2793    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    1.3885    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0010   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.2715   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.4830   -4.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    0.9139   -3.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785    2.1045   -3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    4.6003   -3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    6.8656   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    6.6824   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    6.4007   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    3.4967   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    3.7133   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    5.7637   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    7.6094   -3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    7.5052   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    7.7256   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    4.7249    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    6.1270    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    4.7071    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    5.1635    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    2.2031   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    2.4585    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245    3.7058    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    1.5366    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    2.0186    3.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549    0.6738    2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701    3.2972   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2361    3.4573    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0526    1.1540    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7345   -0.6025    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1688    0.0194   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0208    1.5022   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.4959   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -0.1136   -2.6363 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 26 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64  3  1  0
 12  5  1  0
 22 17  1  0
 38 30  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  3 69  1  1
  4 70  1  0
  4 71  1  0
  5 72  1  1
  6 73  1  0
  6 74  1  0
  7 75  1  0
  7 76  1  0
  8 77  1  6
  9 78  1  0
  9 79  1  0
  9 80  1  0
 11 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  1
 26 91  1  6
 27 92  1  1
 28 93  1  0
 28 94  1  0
 28 95  1  0
 29 96  1  0
 29 97  1  0
 30 98  1  1
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  1
 34104  1  0
 35105  1  1
 37106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 42113  1  1
 43114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 46118  1  0
 46119  1  0
 46120  1  0
 47121  1  6
 48122  1  0
 49123  1  1
 51124  1  0
 51125  1  0
 51126  1  0
 54127  1  6
 55128  1  0
 55129  1  0
 55130  1  0
 56131  1  0
 56132  1  0
 57133  1  1
 58134  1  0
 58135  1  0
 58136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 65142  1  0
 65143  1  0
 65144  1  0
M  END
Download

PDB for NP0003472 (Rapamycin)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.477  -3.262   0.275  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.684  -2.458  -0.489  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.439  -1.256   0.220  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.998  -0.991   0.202  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.268  -2.020   1.070  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.354  -1.331   2.069  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.816  -2.374   3.008  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.149  -3.436   2.167  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.651  -4.592   2.989  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.054  -3.918   1.077  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.143  -4.557   1.724  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.596  -2.938   0.297  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.298  -4.937   0.274  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.174  -6.047   0.872  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.743  -4.755  -1.033  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.033  -5.650  -1.913  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.093  -3.721  -1.515  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.163  -3.038  -2.774  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.015  -2.329  -3.320  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.288  -3.075  -3.133  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.447  -3.590  -1.751  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.297  -3.235  -0.838  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.194  -1.794  -0.506  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.045  -1.419  -0.544  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.270  -1.063  -0.220  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.067  -0.104  -0.888  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.480  -0.071  -0.270  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.277   0.902  -1.100  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.093  -1.376  -0.043  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.416  -1.325   0.640  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.548  -0.636  -0.010  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.888  -1.024   0.666  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.667  -1.394   2.094  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.182  -0.294   2.784  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.764  -2.605   2.220  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.453  -3.760   2.517  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.126  -4.268   3.776  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.842  -2.756   1.018  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.461   1.224  -0.445  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.561   2.388  -1.259  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.400   3.273  -1.005  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.708   2.657  -2.438  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.282   2.009  -3.650  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.558   4.149  -2.639  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.601   4.854  -2.038  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.944   6.256  -1.671  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.677   4.190  -1.794  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.610   3.332  -0.664  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.841   5.103  -1.491  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.296   5.841  -2.554  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.358   7.194  -2.390  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.923   4.152  -1.013  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.233   3.277  -1.814  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.580   4.225   0.290  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.838   5.073   1.265  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.819   2.803   0.800  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.052   2.749   1.684  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.031   1.659   2.698  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.267   2.897   0.912  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.479   2.612   1.325  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.847   1.309   1.781  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.056   0.206   1.082  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.497   0.013  -0.224  0.00  0.00           C+0
HETATM   64  C   UNK     0      -6.247  -0.227  -0.563  0.00  0.00           C+0
HETATM   65  C   UNK     0      -5.638   0.464  -1.703  0.00  0.00           C+0
HETATM   66  H   UNK     0      -6.077  -3.560   1.258  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.743  -4.227  -0.253  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.479  -2.816   0.503  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.910  -1.336   1.198  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.797  -0.023   0.691  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.535  -0.954  -0.806  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.019  -2.550   1.674  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.575  -0.718   1.619  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.035  -0.675   2.683  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.572  -2.763   3.694  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.006  -1.919   3.632  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.247  -2.955   1.721  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.216  -5.068   2.494  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.336  -4.215   3.976  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.426  -5.346   3.129  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.582  -5.199   1.109  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.437  -3.861  -3.496  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.079  -2.416  -2.702  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.850  -2.243  -4.435  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.131  -1.278  -2.978  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.190  -2.457  -3.430  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.355  -3.945  -3.853  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.457  -4.710  -1.766  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.382  -3.306  -1.252  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.479  -3.769   0.122  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.182  -0.223  -1.954  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.394   0.431   0.745  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.640   1.289  -1.971  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.657   1.772  -0.587  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.031   0.309  -1.684  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.197  -1.883  -1.058  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.359  -2.020   0.532  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.232  -0.856   1.680  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.658  -1.056  -1.041  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.548   0.466   0.039  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.576  -0.164   0.618  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.367  -1.834   0.075  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.681  -1.608   2.534  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.519  -0.329   3.707  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.096  -2.381   3.094  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.364  -3.534   4.581  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.073  -4.630   3.822  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.772  -5.150   3.950  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.306  -3.255   0.170  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.930  -3.279   1.371  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.874   1.389   0.610  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.358   1.001  -0.174  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.669   2.272  -2.300  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.826   2.483  -4.573  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.053   0.914  -3.683  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.378   2.104  -3.769  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.296   4.600  -3.307  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.792   6.866  -2.595  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.288   6.682  -0.901  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.991   6.401  -1.374  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.928   3.497  -2.636  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.108   3.713  -0.063  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.542   5.764  -0.653  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.757   7.609  -3.365  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.140   7.505  -1.639  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.428   7.726  -2.218  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.580   4.725   0.122  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.882   6.127   0.859  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.816   4.707   1.379  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.374   5.163   2.249  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.993   2.203  -0.104  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.919   2.458   1.313  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.925   3.706   2.297  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.949   1.537   3.008  0.00  0.00           H+0
HETATM  135  H   UNK     0      -5.544   2.019   3.615  0.00  0.00           H+0
HETATM  136  H   UNK     0      -5.355   0.674   2.370  0.00  0.00           H+0
HETATM  137  H   UNK     0      -6.170   3.297  -0.115  0.00  0.00           H+0
HETATM  138  H   UNK     0      -8.236   3.457   1.313  0.00  0.00           H+0
HETATM  139  H   UNK     0      -8.053   1.154   2.871  0.00  0.00           H+0
HETATM  140  H   UNK     0      -8.735  -0.603   1.519  0.00  0.00           H+0
HETATM  141  H   UNK     0      -8.169   0.019  -1.127  0.00  0.00           H+0
HETATM  142  H   UNK     0      -6.021   1.502  -1.878  0.00  0.00           H+0
HETATM  143  H   UNK     0      -4.546   0.496  -1.655  0.00  0.00           H+0
HETATM  144  H   UNK     0      -5.903  -0.114  -2.636  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   64   69                                             
CONECT    4    3    5   70   71                                             
CONECT    5    4    6   12   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    8   75   76                                             
CONECT    8    7    9   10   77                                             
CONECT    9    8   78   79   80                                             
CONECT   10    8   11   12   13                                             
CONECT   11   10   81                                                       
CONECT   12   10    5                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   82   83                                             
CONECT   19   18   20   84   85                                             
CONECT   20   19   21   86   87                                             
CONECT   21   20   22   88   89                                             
CONECT   22   21   23   17   90                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   39   91                                             
CONECT   27   26   28   29   92                                             
CONECT   28   27   93   94   95                                             
CONECT   29   27   30   96   97                                             
CONECT   30   29   31   38   98                                             
CONECT   31   30   32   99  100                                             
CONECT   32   31   33  101  102                                             
CONECT   33   32   34   35  103                                             
CONECT   34   33  104                                                       
CONECT   35   33   36   38  105                                             
CONECT   36   35   37                                                       
CONECT   37   36  106  107  108                                             
CONECT   38   35   30  109  110                                             
CONECT   39   26   40  111  112                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44  113                                             
CONECT   43   42  114  115  116                                             
CONECT   44   42   45  117                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  118  119  120                                             
CONECT   47   45   48   49  121                                             
CONECT   48   47  122                                                       
CONECT   49   47   50   52  123                                             
CONECT   50   49   51                                                       
CONECT   51   50  124  125  126                                             
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56  127                                             
CONECT   55   54  128  129  130                                             
CONECT   56   54   57  131  132                                             
CONECT   57   56   58   59  133                                             
CONECT   58   57  134  135  136                                             
CONECT   59   57   60  137                                                  
CONECT   60   59   61  138                                                  
CONECT   61   60   62  139                                                  
CONECT   62   61   63  140                                                  
CONECT   63   62   64  141                                                  
CONECT   64   63   65    3                                                  
CONECT   65   64  142  143  144                                             
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79    9                                                            
CONECT   80    9                                                            
CONECT   81   11                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   43                                                            
CONECT  117   44                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   51                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   55                                                            
CONECT  130   55                                                            
CONECT  131   56                                                            
CONECT  132   56                                                            
CONECT  133   57                                                            
CONECT  134   58                                                            
CONECT  135   58                                                            
CONECT  136   58                                                            
CONECT  137   59                                                            
CONECT  138   60                                                            
CONECT  139   61                                                            
CONECT  140   62                                                            
CONECT  141   63                                                            
CONECT  142   65                                                            
CONECT  143   65                                                            
CONECT  144   65                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  294    0
END
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3D PDB for NP0003472 (Rapamycin)

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SMILES for NP0003472 (Rapamycin)
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]
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INCHI for NP0003472 (Rapamycin)
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12-,31-17-,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC51H79NO13
Average Mass914.1870 Da
Monoisotopic Mass913.55514 Da
IUPAC Name(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Traditional Name(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CAS Registry NumberNot Available
SMILES
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C\C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O
InChI Identifier
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12-,31-17-,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
InChI KeyQFJCIRLUMZQUOT-BLBZBZKNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces hygroscopicus AY B-994Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.85ALOGPS
logP7.45ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area195.43 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity250.66 m³·mol⁻¹ChemAxon
Polarizability101.71 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000414  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24747223  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71308609  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sehgal SN, Baker H, Vezina C: Rapamycin (AY-22,989), a new antifungal antibiotic. II. Fermentation, isolation and characterization. J Antibiot (Tokyo). 1975 Oct;28(10):727-32. doi: 10.7164/antibiotics.28.727. [PubMed:1102509  ] 
  2. Bychkov ML, Shulepko MA, Shlepova OV, Kulbatskii DS, Chulina IA, Paramonov AS, Baidakova LK, Azev VN, Koshelev SG, Kirpichnikov MP, Shenkarev ZO, Lyukmanova EN: SLURP-1 Controls Growth and Migration of Lung Adenocarcinoma Cells, Forming a Complex With alpha7-nAChR and PDGFR/EGFR Heterodimer. Front Cell Dev Biol. 2021 Sep 14;9:739391. doi: 10.3389/fcell.2021.739391. eCollection 2021. [PubMed:34595181  ] 
  3. Zhao T, Wang Z, Chi Y, Ni C, Zheng X: TFEC contributes to cardiac hypertrophy by inhibiting AMPK/mTOR signaling. Exp Ther Med. 2021 Nov;22(5):1271. doi: 10.3892/etm.2021.10706. Epub 2021 Sep 7. [PubMed:34594408  ] 
  4. AlNooh BM, AlQadri NG, Alghubayn M, AlAjlan SM: Sirolimus in the Management of Blue Rubber Bleb Nevus Syndrome: A Case Report and Review of the Literature. Case Rep Dermatol. 2021 Jul 29;13(2):417-421. doi: 10.1159/000511535. eCollection 2021 May-Aug. [PubMed:34594200  ] 
  5. Negayama T, Ishibashi Y, Nakamura O, Nomura Y, Kaji Y, Yamamoto T: Rapalink-1 and Hydroxychloroquine Exhibit an Additive Effect in Undifferentiated Pleomorphic Sarcoma by Inducing Apoptosis. Anticancer Res. 2021 Oct;41(10):4885-4894. doi: 10.21873/anticanres.15302. [PubMed:34593436  ]