Np mrd loader

Showing NP-Card for Sipanmycin A (NP0017645)

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Record Information
Version2.0
Created at2021-01-06 02:18:42 UTC
Updated at2021-07-15 17:26:02 UTC
NP-MRD IDNP0017645
Secondary Accession NumbersNone
Natural Product Identification
Common NameSipanmycin A
Provided ByNPAtlasNPAtlas Logo
Description Sipanmycin A is found in Streptomyces sp. CS149. Sipanmycin A was first documented in 2018 (PMID: 29441046).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017645 (Sipanmycin A)


  Mrv1652307042107273D          

128130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0017645 (Sipanmycin A)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    1.5932   -3.0525   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.0201   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.5534   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -0.6263   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -0.7555   -3.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -1.8748   -3.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -2.6212   -4.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294   -2.2826   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0017645 (Sipanmycin A)


  Mrv1652307042107273D          

128130  0  0  0  0            999 V2000
    1.5932   -3.0525   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0023   -0.0453   -0.9048 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3373    0.3471   -0.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8233    1.3962   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3336   -0.6075   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5052   -0.6934    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3945   -1.8816    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2459   -1.2322    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.4580    1.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4846   -1.7827    2.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -0.9774    2.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8188   -2.0319    2.9987 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9706    1.2442   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    0.7899   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -0.3763   -2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -1.6345   -2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -3.5923   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -3.8065   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -2.5725    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -1.9340   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.4668   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    0.1718   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -3.4012   -4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480   -1.9463   -5.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595   -3.1390   -4.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -3.1479   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -2.4941   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -1.0368   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3288   -0.2863   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9433   -2.3407    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754   -1.5609   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003   -2.9299   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707   -0.7038    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    1.5504   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    1.7332   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    3.6633    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    2.9375   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    4.5352   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    4.1676    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    5.1262   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    4.1908   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    3.6602   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.1342    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -2.7357    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -2.5203    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -2.7937    3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -1.2033    4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    1.5849    4.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    2.4874    4.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    0.2291    4.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    0.2452    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    2.2208    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    3.3083    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    3.3285    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    3.1794    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -0.3674    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -1.5914    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5316    0.4507    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    0.4954    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7464    2.9796   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040    2.7622   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8330    2.0360    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2234    1.9395   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8876   -0.8788   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1936    1.7687    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3827   -1.8058    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4255    2.2655   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    1.5621   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -0.3205   -3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -2.4165   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0017645

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H71N3O8/c1-30(2)26-36-27-33(5)19-13-12-16-25-45(8,52)38(22-15-14-18-31(3)20-17-21-32(4)23-24-34(6)48-43(36)51)57-44-40(47)41(50)37(29-54-44)56-39-28-46(9,53)42(49(10)11)35(7)55-39/h12-23,25,27,30,34-35,37-42,44,50,52-53H,24,26,28-29,47H2,1-11H3,(H,48,51)/b13-12-,18-14-,21-17-,22-15-,25-16-,31-20-,32-23-,33-19-,36-27-/t34-,35+,37+,38-,39-,40+,41-,42+,44-,45+,46+/m0/s1

> <INCHI_KEY>
HKJVCPVSMDZLFW-KTUKWHTBSA-N

> <FORMULA>
C45H69N3O7

> <MOLECULAR_WEIGHT>
764.061

> <EXACT_MASS>
763.513551574

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.0466480507741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,7Z,9Z,11S,12R,13Z,15Z,17Z,19Z,21Z,24R)-12-{[(2R,3S,4S,5S)-3-amino-5-{[(2R,5R,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylpropyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
6.165509965666668

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.800156874851574

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.171549232776911

> <JCHEM_PKA_STRONGEST_BASIC>
9.320613651285989

> <JCHEM_POLAR_SURFACE_AREA>
135.74

> <JCHEM_REFRACTIVITY>
230.83680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7Z,9Z,11S,12R,13Z,15Z,17Z,19Z,21Z,24R)-12-{[(2R,3S,4S,5S)-3-amino-5-{[(2R,5R,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylpropyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017645 (Sipanmycin A)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    1.5932   -3.0525   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.0201   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.5534   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -0.6263   -2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -0.7555   -3.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -1.8748   -3.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -2.6212   -4.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294   -2.2826   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -1.6619   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084   -0.9691   -0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9918   -2.0136   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -0.3275    0.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    0.8019    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    1.8270    1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.8604    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    1.8263   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    3.2678   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6303    3.6851   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0017645 (Sipanmycin A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.593  -3.053  -0.400  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.886  -2.020  -1.492  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.121  -1.553  -1.510  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.730  -0.626  -2.367  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.838  -0.756  -3.125  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.712  -1.875  -3.256  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.784  -2.621  -4.528  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.529  -2.283  -2.271  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.638  -1.662  -0.968  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.908  -0.969  -0.555  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.992  -2.014  -0.306  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.675  -0.328   0.735  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.818   0.802   0.984  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.305   1.827   1.581  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.412   0.860   0.601  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.904   1.826  -0.395  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.191   3.268  -0.245  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.630   3.685  -0.343  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.405   4.106  -1.260  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.463   0.097   1.235  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.680  -0.804   2.325  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.878  -2.296   2.188  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.612  -0.379   3.614  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.319   0.946   4.093  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.081   1.447   4.302  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.813   0.834   4.119  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.961   0.865   3.132  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.061   1.593   1.843  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.053   2.706   1.833  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.199   2.286   1.634  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.644   0.627   0.733  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.740   0.486   0.844  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.232  -0.762   0.999  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.940  -1.028  -0.217  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.919  -0.015  -0.374  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.080  -0.395   0.502  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.068  -0.949  -0.337  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.287  -0.290  -0.166  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.628   0.412  -1.471  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.032   1.012  -1.383  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.969   2.240  -0.540  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.399   1.369  -2.675  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.002  -0.045  -0.905  0.00  0.00           C+0
HETATM   44  N   UNK     0     -10.337   0.347  -0.932  0.00  0.00           N+0
HETATM   45  C   UNK     0     -10.823   1.396  -0.136  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.334  -0.608  -1.268  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.505  -0.693   0.377  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.395  -1.882   0.695  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.246  -1.232   0.091  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.567  -1.458   1.483  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.485  -1.783   2.453  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.244  -0.977   2.081  0.00  0.00           C+0
HETATM   53  N   UNK     0      -1.819  -2.032   2.999  0.00  0.00           N+0
HETATM   54  C   UNK     0       0.971   1.244  -0.577  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.809   0.790  -1.777  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.306  -0.376  -2.419  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.772  -1.635  -2.304  0.00  0.00           C+0
HETATM   58  H   UNK     0       0.672  -3.592  -0.554  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.416  -3.807  -0.403  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.639  -2.572   0.587  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.663  -1.934  -0.610  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.404   0.467  -2.446  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.033   0.172  -3.764  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.004  -3.401  -4.627  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.648  -1.946  -5.408  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.760  -3.139  -4.655  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.136  -3.148  -2.496  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.538  -2.494  -0.196  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.752  -1.037  -0.823  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.329  -0.286  -1.298  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.943  -2.341   0.770  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.975  -1.561  -0.462  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.800  -2.930  -0.906  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.171  -0.704   1.573  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.251   1.550  -1.462  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.798   1.733  -0.500  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.808   3.663   0.753  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.319   2.938  -0.740  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.728   4.535  -1.118  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.032   4.168   0.561  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.254   5.126  -0.866  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.978   4.191  -2.214  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.420   3.660  -1.500  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.466   0.134   0.756  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.444  -2.736   1.292  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.968  -2.520   2.187  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.359  -2.794   3.044  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.883  -1.203   4.327  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.192   1.585   4.367  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.114   2.487   4.733  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.363   0.229   5.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.025   0.245   3.288  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.028   2.221   1.839  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.181   3.308   0.937  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.120   3.329   2.723  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.037   3.179   1.288  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.061  -0.367   0.847  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.496  -1.591   1.032  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.545   0.965  -0.012  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.243   0.034  -1.438  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.532   0.451   1.063  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.181   0.495   0.602  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.545  -0.252  -2.351  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.932   1.253  -1.613  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.746   2.980  -0.785  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.004   2.762  -0.835  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.833   2.036   0.540  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.223   1.940  -2.635  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.888  -0.879  -1.675  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.862   1.192   0.285  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.194   1.769   0.675  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.031   2.290  -0.806  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.762  -1.097  -0.360  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.039  -1.346  -2.046  0.00  0.00           H+0
HETATM  115  H   UNK     0     -12.191  -0.043  -1.733  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.398   0.008   1.199  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.788  -2.671   1.227  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.214  -1.645   1.388  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.720  -2.359  -0.257  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.308  -2.330   0.849  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.383  -1.806   2.023  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.410  -0.069   2.703  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.316  -2.755   2.426  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.672  -2.505   3.377  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.426   2.265  -0.408  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.167   1.562  -2.553  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.569  -0.321  -3.120  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.239  -2.417  -2.875  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   57                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5   62                                                  
CONECT    5    4    6   63                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   64   65   66                                             
CONECT    8    6    9   67                                                  
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   12   70                                             
CONECT   11   10   71   72   73                                             
CONECT   12   10   13   74                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   75   76                                             
CONECT   17   16   18   19   77                                             
CONECT   18   17   78   79   80                                             
CONECT   19   17   81   82   83                                             
CONECT   20   15   21   84                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   85   86   87                                             
CONECT   23   21   24   88                                                  
CONECT   24   23   25   89                                                  
CONECT   25   24   26   90                                                  
CONECT   26   25   27   91                                                  
CONECT   27   26   28   92                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28   93   94   95                                             
CONECT   30   28   96                                                       
CONECT   31   28   32   54   97                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   52   98                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   99  100                                             
CONECT   36   35   37   50  101                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   49  102                                             
CONECT   39   38   40  103  104                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40  105  106  107                                             
CONECT   42   40  108                                                       
CONECT   43   40   44   47  109                                             
CONECT   44   43   45   46                                                  
CONECT   45   44  110  111  112                                             
CONECT   46   44  113  114  115                                             
CONECT   47   43   48   49  116                                             
CONECT   48   47  117  118  119                                             
CONECT   49   47   38                                                       
CONECT   50   36   51   52  120                                             
CONECT   51   50  121                                                       
CONECT   52   50   53   33  122                                             
CONECT   53   52  123  124                                                  
CONECT   54   31   55  125                                                  
CONECT   55   54   56  126                                                  
CONECT   56   55   57  127                                                  
CONECT   57   56    2  128                                                  
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   33                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  260    0
END
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3D PDB for NP0017645 (Sipanmycin A)

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SMILES for NP0017645 (Sipanmycin A)
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])C([H])([H])O[C@@]([H])(O[C@@]2([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C(\[H])/C(/[H])=C(/[H])\C(=C([H])/C([H])([H])[C@@]([H])(N([H])C(=O)\C(=C(\[H])/C(=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\[C@]2(O[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]1([H])N([H])[H]
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INCHI for NP0017645 (Sipanmycin A)
InChI=1S/C46H71N3O8/c1-30(2)26-36-27-33(5)19-13-12-16-25-45(8,52)38(22-15-14-18-31(3)20-17-21-32(4)23-24-34(6)48-43(36)51)57-44-40(47)41(50)37(29-54-44)56-39-28-46(9,53)42(49(10)11)35(7)55-39/h12-23,25,27,30,34-35,37-42,44,50,52-53H,24,26,28-29,47H2,1-11H3,(H,48,51)/b13-12-,18-14-,21-17-,22-15-,25-16-,31-20-,32-23-,33-19-,36-27-/t34-,35+,37+,38-,39-,40+,41-,42+,44-,45+,46+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H69N3O7
Average Mass764.0610 Da
Monoisotopic Mass763.51355 Da
IUPAC Name(3Z,5Z,7Z,9Z,11S,12R,13Z,15Z,17Z,19Z,21Z,24R)-12-{[(2R,3S,4S,5S)-3-amino-5-{[(2R,5R,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylpropyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one
Traditional Name(3Z,5Z,7Z,9Z,11S,12R,13Z,15Z,17Z,19Z,21Z,24R)-12-{[(2R,3S,4S,5S)-3-amino-5-{[(2R,5R,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylpropyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one
CAS Registry NumberNot Available
SMILES
CC(C)C\C1=C\C(\C)=C/C=C\C=C/[C@](C)(O)[C@H](O[C@H]2OC[C@H](O[C@@H]3CC[C@H]([C@H](C)O3)N(C)C)[C@@H](O)[C@@H]2N)\C=C/C=C\C(\C)=C/C=C\C(\C)=C/C[C@@H](C)NC1=O
InChI Identifier
InChI=1S/C45H69N3O7/c1-30(2)27-36-28-33(5)18-12-11-15-26-45(8,51)39(21-14-13-17-31(3)19-16-20-32(4)22-23-34(6)47-43(36)50)55-44-41(46)42(49)38(29-52-44)54-40-25-24-37(48(9)10)35(7)53-40/h11-22,26,28,30,34-35,37-42,44,49,51H,23-25,27,29,46H2,1-10H3,(H,47,50)/b12-11-,17-13-,20-16-,21-14-,26-15-,31-19-,32-22-,33-18-,36-28-/t34-,35+,37-,38+,39-,40-,41+,42-,44-,45+/m1/s1
InChI KeyHKJVCPVSMDZLFW-KTUKWHTBSA-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 sp. CS149NPAtlas
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
logP5.44ALOGPS
logP6.17ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.17ChemAxon
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.74 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity230.84 m³·mol⁻¹ChemAxon
Polarizability87.05 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Malmierca MG, Gonzalez-Montes L, Perez-Victoria I, Sialer C, Brana AF, Garcia Salcedo R, Martin J, Reyes F, Mendez C, Olano C, Salas JA: Searching for Glycosylated Natural Products in Actinomycetes and Identification of Novel Macrolactams and Angucyclines. Front Microbiol. 2018 Jan 30;9:39. doi: 10.3389/fmicb.2018.00039. eCollection 2018. [PubMed:29441046  ]