Np mrd loader

Showing NP-Card for Homorapamycin B (NP0009864)

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Record Information
Version2.0
Created at2021-01-05 19:34:47 UTC
Updated at2021-07-15 17:04:28 UTC
NP-MRD IDNP0009864
Secondary Accession NumbersNone
Natural Product Identification
Common NameHomorapamycin B
Provided ByNPAtlasNPAtlas Logo
Description Homorapamycin B is found in Streptomyces hygroscopicus.
Structure
Data?1621576166
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009864 (Homorapamycin B)


  Mrv1652307012120353D          

147150  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0009864 (Homorapamycin B)

     RDKit          3D

147150  0  0  0  0  0  0  0  0999 V2000
   -7.1404    4.5353    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5592    3.2183    2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    2.6966    1.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9098    1.4136    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433    0.4242    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014    0.2039    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3541    0.2793    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5626   -0.1446   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625   -1.3520   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -1.6766   -2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -2.4365    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2831   -3.2816   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2416   -3.4061    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -3.3078    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -2.8164    0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2669   -3.8765    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0119   -3.2868    0.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5839   -4.7474    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -2.8576   -0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -4.0268   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -2.0958    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -2.0726   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.7944   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.5230   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -2.2092   -3.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -3.2689   -2.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -4.3788   -3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -5.6499   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -5.5240   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -4.1524   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -3.0389   -1.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6355   -1.7861   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -1.7898   -2.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.6906   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -0.5398    0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6751   -0.7403    0.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0496   -0.5612    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -0.0572   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226   -0.1292   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4614   -1.5096   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072   -1.8328    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101   -0.6873    0.3708 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7024   -0.3897   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313    0.4826    1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6958    0.1330    2.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242    0.9354    3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    0.8384    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.5991    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.9389    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    2.6397    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    2.5742   -0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1729    2.1385   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5415    6.1141   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    4.3934   -1.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169    3.0870   -1.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    4.8370   -0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0767    5.9237   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    7.0789    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    3.7327    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    2.9613    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    3.4522   -0.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9913    4.3117   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    3.6719    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863    5.3967    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0868    4.6915    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4147    4.4865    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4292    2.5403    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    3.4298    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927    2.5184    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    1.2125    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -0.2150    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770   -0.0409    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0753   -4.0564    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689   -2.4253    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58137  1  0
 59138  1  1
 61139  1  0
 61140  1  0
 61141  1  0
 64142  1  6
 65143  1  0
 65144  1  0
 65145  1  0
 66146  1  0
 66147  1  0
M  END
Download

3D SDF for NP0009864 (Homorapamycin B)


  Mrv1652307012120353D          

147150  0  0  0  0            999 V2000
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 40113  1  6  0  0  0
 41114  1  0  0  0  0
 41115  1  0  0  0  0
 42116  1  0  0  0  0
 42117  1  0  0  0  0
 43118  1  1  0  0  0
 44119  1  0  0  0  0
 45120  1  1  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
 48124  1  0  0  0  0
 48125  1  0  0  0  0
 49126  1  0  0  0  0
 49127  1  0  0  0  0
 52128  1  1  0  0  0
 53129  1  0  0  0  0
 53130  1  0  0  0  0
 53131  1  0  0  0  0
 54132  1  0  0  0  0
 56133  1  0  0  0  0
 56134  1  0  0  0  0
 56135  1  0  0  0  0
 57136  1  6  0  0  0
 58137  1  0  0  0  0
 59138  1  1  0  0  0
 61139  1  0  0  0  0
 61140  1  0  0  0  0
 61141  1  0  0  0  0
 64142  1  6  0  0  0
 65143  1  0  0  0  0
 65144  1  0  0  0  0
 65145  1  0  0  0  0
 66146  1  0  0  0  0
 66147  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009864

> <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])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/C52H81NO13/c1-11-37-18-14-12-13-17-31(2)43(62-8)29-39-22-20-36(7)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(33(4)26-38-21-23-41(54)45(28-38)63-9)30-42(55)32(3)25-34(5)46(56)48(64-10)47(57)35(6)27-37/h12-14,17-18,25,32-33,35-41,43-46,48,54,56,61H,11,15-16,19-24,26-30H2,1-10H3/b13-12-,18-14-,31-17-,34-25-/t32-,33-,35-,36-,37-,38+,39-,40+,41-,43+,44-,45-,46-,48-,52-/m1/s1

> <INCHI_KEY>
XBZRWMBSOMJCLS-AFEWDSRHSA-N

> <FORMULA>
C52H81NO13

> <MOLECULAR_WEIGHT>
928.214

> <EXACT_MASS>
927.570791672

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
102.67329082946404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12R,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32R,35R)-23-ethyl-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,29,35-pentamethyl-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>
5.10

> <JCHEM_LOGP>
7.8954084876666695

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.368197410626827

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963727691231817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703

> <JCHEM_POLAR_SURFACE_AREA>
195.42999999999995

> <JCHEM_REFRACTIVITY>
255.26420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12R,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32R,35R)-23-ethyl-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,29,35-pentamethyl-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 NP0009864 (Homorapamycin B)

     RDKit          3D

147150  0  0  0  0  0  0  0  0999 V2000
   -7.1404    4.5353    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5592    3.2183    2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    2.6966    1.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9098    1.4136    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433    0.4242    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014    0.2039    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3541    0.2793    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5626   -0.1446   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625   -1.3520   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -1.6766   -2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -2.4365    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2831   -3.2816   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2416   -3.4061    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -3.3078    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -2.8164    0.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2669   -3.8765    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -3.3117    2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -3.2868    0.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5839   -4.7474    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -2.8576   -0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -4.0268   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -2.0958    0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -2.0726   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.7944   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.5230   -2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -2.2092   -3.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -3.2689   -2.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -4.3788   -3.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -5.6499   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -5.5240   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -4.1524   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -3.0389   -1.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6355   -1.7861   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -1.7898   -2.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.6906   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -0.5398    0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6751   -0.7403    0.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0496   -0.5612    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -0.0572   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226   -0.1292   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4614   -1.5096   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072   -1.8328    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101   -0.6873    0.3708 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7024   -0.3897   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313    0.4826    1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6958    0.1330    2.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242    0.9354    3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159    0.8384    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.5991    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.9389    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    2.6397    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    2.5742   -0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1729    2.1385   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    4.0521   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    4.8098   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    6.1141   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    4.3934   -1.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5169    3.0870   -1.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    4.8370   -0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0767    5.9237   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    7.0789    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    3.7327    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    2.9613    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    3.4522   -0.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9913    4.3117   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    3.6719    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863    5.3967    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0868    4.6915    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4147    4.4865    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4292    2.5403    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    3.4298    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927    2.5184    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    1.2125    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -0.2150    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770   -0.0409    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3519    0.7171    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539    0.5903   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142   -0.8469   -2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.6891   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -2.6088   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4797   -2.1166    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0753   -4.0564    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689   -2.4253    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116   -3.8456    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -4.3461    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -3.3815   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -2.1167    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -3.9855    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -4.8683    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -2.2910    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -4.0208    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.6284    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -5.3270    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -5.2831    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -4.8386    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -3.9974   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -4.5071   -3.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -4.2293   -3.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -5.7990   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -6.4883   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -5.9466   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -6.1846   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -3.9292   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -4.0920   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -2.9845   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.4619    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -1.8648    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.4264    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -0.9282    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602   -1.2430    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -0.4868   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    1.0311   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588    0.2889   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -2.2933   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352   -1.7740   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0483   -2.7490    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102   -1.9114    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4269   -0.8936    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8064    0.5792   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691    1.3105    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    2.0123    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    0.6371    4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5876    0.7507    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.1055    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6815    1.8527   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    0.3719    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    0.5141    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    2.1661   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    1.3611   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    3.0115   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    1.8539   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    4.4728    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    6.5794   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    6.8082   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    6.0907   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    4.9939   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    2.9591   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    5.2370    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    7.9073   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    6.8725    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    7.3333   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    2.3811   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    5.2985   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    3.8112   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    4.3354   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    4.7117    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    3.5208    2.0289 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
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 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
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 42 43  1  0
 43 44  1  0
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 36 49  1  0
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 48 40  1  0
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 31103  1  0
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 65145  1  0
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 66147  1  0
M  END
Download

PDB for NP0009864 (Homorapamycin B)

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      -7.140   4.535   1.707  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.559   3.218   2.209  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.505   2.697   1.254  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.910   1.414   1.706  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.643   0.424   2.185  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.001   0.204   1.734  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.354   0.279   0.468  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.563  -0.145  -0.661  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.063  -1.352  -0.858  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.305  -1.677  -2.097  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.247  -2.437   0.136  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.283  -3.282  -0.336  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.242  -3.406   0.662  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.989  -3.308   0.081  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.902  -2.816   0.972  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.267  -3.877   1.841  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.892  -3.312   2.226  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.012  -3.287   0.962  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.584  -4.747   0.786  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.873  -2.858  -0.180  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.501  -4.027  -0.653  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.914  -2.096   0.366  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.236  -2.073  -1.230  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.426  -0.794  -1.209  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.398  -2.523  -2.328  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.767  -2.209  -3.535  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.788  -3.269  -2.283  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.945  -4.379  -3.220  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.073  -5.650  -2.420  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.334  -5.524  -1.606  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.910  -4.152  -1.614  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.914  -3.039  -1.394  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.636  -1.786  -1.752  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.134  -1.790  -2.932  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.810  -0.691  -0.988  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.179  -0.540   0.339  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.675  -0.740   0.545  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.050  -0.561   1.960  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.417  -0.057  -0.509  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.923  -0.129  -0.498  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.461  -1.510  -0.568  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.507  -1.833   0.486  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.510  -0.687   0.371  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.702  -0.390  -0.957  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.831   0.483   1.046  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.696   0.133   2.387  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.524   0.935   3.160  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.516   0.838   0.428  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.582   0.599   1.069  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.695   1.939   0.529  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.627   2.640   0.874  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.733   2.574  -0.457  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.173   2.139  -1.829  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.833   4.052  -0.398  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.041   4.810  -1.104  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.542   6.114  -1.609  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.325   4.393  -1.388  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.517   3.087  -1.780  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.299   4.837  -0.294  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.077   5.924  -0.687  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.803   7.079   0.033  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.097   3.733   0.256  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.573   2.961   1.073  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.524   3.452  -0.094  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.991   4.312  -1.235  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.350   3.672   1.151  0.00  0.00           C+0
HETATM   67  H   UNK     0      -6.486   5.397   1.954  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.087   4.691   2.265  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.415   4.487   0.637  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.429   2.540   2.294  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.089   3.430   3.184  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.993   2.518   0.285  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.828   1.212   1.669  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.195  -0.215   2.930  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.777  -0.041   2.448  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.352   0.717   0.291  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.354   0.590  -1.459  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.514  -0.847  -2.839  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.225  -1.689  -1.989  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.743  -2.609  -2.545  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.480  -2.117   1.145  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.075  -4.056   0.347  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.669  -2.425   0.935  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.712  -3.846   1.555  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.318  -4.346   0.393  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.720  -3.381  -0.977  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.401  -2.117   1.707  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.824  -3.986   2.806  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.210  -4.868   1.400  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.035  -2.291   2.594  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.461  -4.021   2.944  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.177  -2.628   1.192  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.701  -5.327   1.748  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.246  -5.283   0.065  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.474  -4.839   0.532  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.503  -3.997  -1.654  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.120  -4.507  -3.917  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.856  -4.229  -3.851  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.206  -5.799  -1.781  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.148  -6.488  -3.174  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.261  -5.947  -0.585  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.104  -6.185  -2.112  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.488  -3.929  -2.541  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.667  -4.092  -0.789  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.671  -2.985  -0.340  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.731  -1.462   0.858  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.819  -1.865   0.355  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.891   0.426   2.412  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.054  -0.928   2.212  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.360  -1.243   2.556  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.053  -0.487  -1.496  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.191   1.031  -0.621  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.159   0.289  -1.546  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.666  -2.293  -0.432  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.935  -1.774  -1.537  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.048  -2.749   0.153  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.110  -1.911   1.496  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.427  -0.894   0.941  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.806   0.579  -1.108  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.569   1.311   1.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.303   2.012   3.079  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.447   0.637   4.227  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.588   0.751   2.823  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.828   1.105   1.255  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.681   1.853  -0.063  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.469   0.372   1.125  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.891   0.514   2.145  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.755   2.166  -0.137  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.567   1.361  -2.285  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.114   3.011  -2.552  0.00  0.00           H+0
HETATM  131  H   UNK     0       3.245   1.854  -1.865  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.613   4.473   0.272  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.840   6.579  -2.332  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.534   6.808  -0.719  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.574   6.091  -1.978  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.666   4.994  -2.295  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.153   2.959  -2.515  0.00  0.00           H+0
HETATM  138  H   UNK     0      -0.644   5.237   0.538  0.00  0.00           H+0
HETATM  139  H   UNK     0      -2.440   7.907  -0.313  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.987   6.872   1.110  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.716   7.333  -0.042  0.00  0.00           H+0
HETATM  142  H   UNK     0      -3.561   2.381  -0.385  0.00  0.00           H+0
HETATM  143  H   UNK     0      -4.323   5.298  -0.895  0.00  0.00           H+0
HETATM  144  H   UNK     0      -4.862   3.811  -1.706  0.00  0.00           H+0
HETATM  145  H   UNK     0      -3.196   4.335  -2.003  0.00  0.00           H+0
HETATM  146  H   UNK     0      -4.667   4.712   1.175  0.00  0.00           H+0
HETATM  147  H   UNK     0      -3.658   3.521   2.029  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70   71                                             
CONECT    3    2    4   66   72                                             
CONECT    4    3    5   73                                                  
CONECT    5    4    6   74                                                  
CONECT    6    5    7   75                                                  
CONECT    7    6    8   76                                                  
CONECT    8    7    9   77                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   78   79   80                                             
CONECT   11    9   12   14   81                                             
CONECT   12   11   13                                                       
CONECT   13   12   82   83   84                                             
CONECT   14   11   15   85   86                                             
CONECT   15   14   16   22   87                                             
CONECT   16   15   17   88   89                                             
CONECT   17   16   18   90   91                                             
CONECT   18   17   19   20   92                                             
CONECT   19   18   93   94   95                                             
CONECT   20   18   21   22   23                                             
CONECT   21   20   96                                                       
CONECT   22   20   15                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   97   98                                             
CONECT   29   28   30   99  100                                             
CONECT   30   29   31  101  102                                             
CONECT   31   30   32  103  104                                             
CONECT   32   31   33   27  105                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   49  106                                             
CONECT   37   36   38   39  107                                             
CONECT   38   37  108  109  110                                             
CONECT   39   37   40  111  112                                             
CONECT   40   39   41   48  113                                             
CONECT   41   40   42  114  115                                             
CONECT   42   41   43  116  117                                             
CONECT   43   42   44   45  118                                             
CONECT   44   43  119                                                       
CONECT   45   43   46   48  120                                             
CONECT   46   45   47                                                       
CONECT   47   46  121  122  123                                             
CONECT   48   45   40  124  125                                             
CONECT   49   36   50  126  127                                             
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54  128                                             
CONECT   53   52  129  130  131                                             
CONECT   54   52   55  132                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  133  134  135                                             
CONECT   57   55   58   59  136                                             
CONECT   58   57  137                                                       
CONECT   59   57   60   62  138                                             
CONECT   60   59   61                                                       
CONECT   61   60  139  140  141                                             
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66  142                                             
CONECT   65   64  143  144  145                                             
CONECT   66   64    3  146  147                                             
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   13                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   15                                                            
CONECT   88   16                                                            
CONECT   89   16                                                            
CONECT   90   17                                                            
CONECT   91   17                                                            
CONECT   92   18                                                            
CONECT   93   19                                                            
CONECT   94   19                                                            
CONECT   95   19                                                            
CONECT   96   21                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   47                                                            
CONECT  122   47                                                            
CONECT  123   47                                                            
CONECT  124   48                                                            
CONECT  125   48                                                            
CONECT  126   49                                                            
CONECT  127   49                                                            
CONECT  128   52                                                            
CONECT  129   53                                                            
CONECT  130   53                                                            
CONECT  131   53                                                            
CONECT  132   54                                                            
CONECT  133   56                                                            
CONECT  134   56                                                            
CONECT  135   56                                                            
CONECT  136   57                                                            
CONECT  137   58                                                            
CONECT  138   59                                                            
CONECT  139   61                                                            
CONECT  140   61                                                            
CONECT  141   61                                                            
CONECT  142   64                                                            
CONECT  143   65                                                            
CONECT  144   65                                                            
CONECT  145   65                                                            
CONECT  146   66                                                            
CONECT  147   66                                                            
MASTER        0    0    0    0    0    0    0    0  147    0  300    0
END
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3D PDB for NP0009864 (Homorapamycin B)

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SMILES for NP0009864 (Homorapamycin B)
[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])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 NP0009864 (Homorapamycin B)
InChI=1S/C52H81NO13/c1-11-37-18-14-12-13-17-31(2)43(62-8)29-39-22-20-36(7)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(33(4)26-38-21-23-41(54)45(28-38)63-9)30-42(55)32(3)25-34(5)46(56)48(64-10)47(57)35(6)27-37/h12-14,17-18,25,32-33,35-41,43-46,48,54,56,61H,11,15-16,19-24,26-30H2,1-10H3/b13-12-,18-14-,31-17-,34-25-/t32-,33-,35-,36-,37-,38+,39-,40+,41-,43+,44-,45-,46-,48-,52-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC52H81NO13
Average Mass928.2140 Da
Monoisotopic Mass927.57079 Da
IUPAC Name(1R,9S,12R,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32R,35R)-23-ethyl-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,29,35-pentamethyl-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,12R,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32R,35R)-23-ethyl-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,29,35-pentamethyl-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
CC[C@H]1C[C@@H](C)C(=O)[C@H](OC)[C@H](O)\C(C)=C/[C@@H](C)C(=O)C[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H](CC[C@H]2C)C[C@H](OC)\C(C)=C/C=C\C=C/1)C(C)CC1CC[C@@H](O)[C@@H](C1)OC
InChI Identifier
InChI=1S/C52H81NO13/c1-11-37-18-14-12-13-17-31(2)43(62-8)29-39-22-20-36(7)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(33(4)26-38-21-23-41(54)45(28-38)63-9)30-42(55)32(3)25-34(5)46(56)48(64-10)47(57)35(6)27-37/h12-14,17-18,25,32-33,35-41,43-46,48,54,56,61H,11,15-16,19-24,26-30H2,1-10H3/b13-12-,18-14-,31-17-,34-25-/t32-,33?,35-,36-,37-,38?,39-,40+,41-,43+,44-,45-,46-,48-,52-/m1/s1
InChI KeyXBZRWMBSOMJCLS-AFEWDSRHSA-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
Streptomyces hygroscopicusNPAtlas
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
logP5.1ALOGPS
logP7.9ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area195.43 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity255.26 m³·mol⁻¹ChemAxon
Polarizability102.67 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References