NP-MRD: Showing NP-Card for Trienomycin B (NP0021293)

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Record Information

Version

2.0

Created at

2021-01-06 06:33:24 UTC

Updated at

2021-07-15 17:35:58 UTC

NP-MRD ID

NP0021293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trienomycin B

Provided By

NPAtlas

Description

Trienomycin B is found in Streptomyces and Streptomyces sp. No.82-85. Trienomycin B was first documented in 1985 (PMID: 3841536).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

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M  END

     RDKit          3D

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   10.5973   -0.7895    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -0.2187   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107583D          

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M  END
> <DATABASE_ID>
NP0021293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(=C1[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(OC([H])([H])[H])C([H])([H])C(=O)N2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N2O7/c1-22(2)17-31(38)35-25(5)34(41)43-30-16-11-9-7-8-10-15-29(42-6)21-32(39)36-27-18-26(19-28(37)20-27)14-12-13-23(3)33(40)24(30)4/h7-11,13,15,18-20,22,24-25,29-30,33,37,40H,12,14,16-17,21H2,1-6H3,(H,35,38)(H,36,39)/b8-7-,11-9-,15-10-,23-13-/t24-,25+,29+,30+,33-/m1/s1

> <INCHI_KEY>
JPHBJDDGVQSIGJ-NPMAHWMISA-N

> <FORMULA>
C34H48N2O7

> <MOLECULAR_WEIGHT>
596.765

> <EXACT_MASS>
596.346151894

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.25255742294651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6Z,8Z,10Z,13S,14S,15S,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2S)-2-(3-methylbutanamido)propanoate

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.926642362666666

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.797995323376501

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32281202486734

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5891039624782257

> <JCHEM_POLAR_SURFACE_AREA>
134.19

> <JCHEM_REFRACTIVITY>
173.22510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8Z,10Z,13S,14S,15S,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2S)-2-(3-methylbutanamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 92  0  0  0  0  0  0  0  0999 V2000
   -5.1718    5.1384    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    3.8217    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    3.2246   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0099    2.0580    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.6869   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    2.6492   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    3.4696   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    3.0574    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    2.0124    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    1.2356    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    0.1320    0.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    0.0335   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.1518   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    0.3650    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    0.0371   -1.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4565   -0.9141   -2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465   -0.3828   -0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    0.0805   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    0.9153   -1.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -0.4470   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414   -0.1387   -0.7961 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9197   -0.7874    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    1.3245   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -1.2387    0.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4321   -2.0032    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -1.2747    0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9768   -0.7608    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -2.6780    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -3.7468   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -3.0536    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -2.1098    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -2.5981    2.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -1.9885    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -2.8963   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656   -2.6330   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1043   -3.5486   -2.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527   -1.3988   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6222   -0.4496   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842   -0.7419    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3405    0.7252   -0.8043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0458    2.1005   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8703    2.8876   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458    2.7297   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    5.8446    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797    5.4436    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    5.2250    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    4.0322   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    1.5097    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    0.6159   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    2.6947   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    4.4914   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.6322    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.6986    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    2.0167   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    0.9438   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.3543    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    1.0270   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -0.4125   -3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.7882   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -1.2320   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -1.0728    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011   -0.0064    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827   -1.5520   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440   -0.5363   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5973   -0.7895    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -0.2187   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0692   -1.8281   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    1.7393    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5436    1.8678   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2454    1.4152   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.7330   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -3.0384    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -1.4554    2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -2.1576    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -0.7133   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.3124    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -3.4559   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -4.6484    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -4.1781   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -4.1238    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.1671    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -1.8188    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -3.7102    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282   -2.6186    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -3.8940   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406   -4.2310   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -1.1956   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483    0.0046    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3254    0.5468   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    2.0948   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    3.6440   -1.8558 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43  3  1  0
 39 33  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  6
  4 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  1
 15 57  1  6
 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  6
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  6
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 39 88  1  0
 40 89  1  0
 43 90  1  0
 43 91  1  0
M  END

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      -5.172   5.138   1.031  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.467   3.822   0.810  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.849   3.225  -0.268  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.010   2.058   0.100  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.019   1.687  -0.673  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.028   2.649  -1.092  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.389   3.470  -0.287  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.887   3.057   1.012  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.093   2.012   1.196  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.447   1.236   0.048  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.360   0.132   0.483  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.408   0.034  -0.504  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.739   0.152  -0.186  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.040   0.365   1.014  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.830   0.037  -1.177  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.457  -0.914  -2.319  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.046  -0.383  -0.544  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.342   0.081  -0.915  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.394   0.915  -1.857  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.524  -0.447  -0.188  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.841  -0.139  -0.796  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.920  -0.787   0.084  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.178   1.325  -0.858  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.756  -1.239   0.513  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.432  -2.003   1.630  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.736  -1.275   0.765  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.977  -0.761   2.015  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.217  -2.678   0.714  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.681  -3.747  -0.159  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.229  -3.054   1.515  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.180  -2.110   2.145  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.631  -2.598   2.046  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.381  -1.988   0.925  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.439  -2.896  -0.157  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.066  -2.633  -1.346  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.104  -3.549  -2.395  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.653  -1.399  -1.432  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.622  -0.450  -0.376  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.984  -0.742   0.813  0.00  0.00           C+0
HETATM   40  N   UNK     0      -7.340   0.725  -0.804  0.00  0.00           N+0
HETATM   41  C   UNK     0      -7.046   2.100  -0.745  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.870   2.888  -0.173  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.846   2.730  -1.300  0.00  0.00           C+0
HETATM   44  H   UNK     0      -5.433   5.845   0.231  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.680   5.444   1.970  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.081   5.225   1.272  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.225   4.032  -0.736  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.233   1.510   1.015  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.941   0.616  -1.009  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.758   2.695  -2.159  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.243   4.491  -0.602  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.157   3.632   1.921  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.186   1.699   2.211  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.090   2.017  -0.489  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.282   0.944  -0.699  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.885   0.354   1.441  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.005   1.027  -1.639  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.753  -0.413  -3.293  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.140  -1.788  -2.254  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.414  -1.232  -2.303  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.987  -1.073   0.248  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.501  -0.006   0.853  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.383  -1.552  -0.087  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.944  -0.536  -1.830  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.597  -0.790   1.124  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.853  -0.219  -0.094  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.069  -1.828  -0.312  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.125   1.739   0.184  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.544   1.868  -1.568  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.245   1.415  -1.229  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.004  -1.733  -0.465  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.984  -3.038   1.682  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.365  -1.455   2.599  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.522  -2.158   1.465  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.265  -0.713  -0.042  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.621  -1.312   2.724  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.124  -3.456  -0.832  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.324  -4.648   0.432  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.487  -4.178  -0.835  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.385  -4.124   1.731  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.162  -1.167   1.517  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.906  -1.819   3.158  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.496  -3.710   1.843  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.028  -2.619   3.055  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.967  -3.894  -0.100  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.841  -4.231  -2.500  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.168  -1.196  -2.389  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.948   0.005   1.679  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.325   0.547  -1.285  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.358   2.095  -2.060  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.206   3.644  -1.856  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   43   47                                             
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7   50                                                  
CONECT    7    6    8   51                                                  
CONECT    8    7    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   54   55                                             
CONECT   11   10   12   24   56                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   57                                             
CONECT   16   15   58   59   60                                             
CONECT   17   15   18   61                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   62   63                                             
CONECT   21   20   22   23   64                                             
CONECT   22   21   65   66   67                                             
CONECT   23   21   68   69   70                                             
CONECT   24   11   25   26   71                                             
CONECT   25   24   72   73   74                                             
CONECT   26   24   27   28   75                                             
CONECT   27   26   76                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   77   78   79                                             
CONECT   30   28   31   80                                                  
CONECT   31   30   32   81   82                                             
CONECT   32   31   33   83   84                                             
CONECT   33   32   34   39                                                  
CONECT   34   33   35   85                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   86                                                       
CONECT   37   35   38   87                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   33   88                                                  
CONECT   40   38   41   89                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    3   90   91                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  184    0
END

RDKit          3D

91 92  0  0  0  0  0  0  0  0999 V2000
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 43 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈N₂O₇

Average Mass

596.7650 Da

Monoisotopic Mass

596.34615 Da

IUPAC Name

(5R,6Z,8Z,10Z,13S,14S,15S,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2S)-2-(3-methylbutanamido)propanoate

Traditional Name

(5R,6Z,8Z,10Z,13S,14S,15S,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2S)-2-(3-methylbutanamido)propanoate

CAS Registry Number

Not Available

SMILES

COC1CC(=O)NC2=CC(O)=CC(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)C(C)NC(=O)CC(C)C)=C2

InChI Identifier

InChI=1S/C34H48N2O7/c1-22(2)17-31(38)35-25(5)34(41)43-30-16-11-9-7-8-10-15-29(42-6)21-32(39)36-27-18-26(19-28(37)20-27)14-12-13-23(3)33(40)24(30)4/h7-11,13,15,18-20,22,24-25,29-30,33,37,40H,12,14,16-17,21H2,1-6H3,(H,35,38)(H,36,39)/b8-7-,11-9-,15-10-,23-13-

InChI Key

JPHBJDDGVQSIGJ-NPMAHWMISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	3841536
Streptomyces sp. No.82-85	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.29	ALOGPS
logP	4.93	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.23 m³·mol⁻¹	ChemAxon
Polarizability	67.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Funayama S, Okada K, Iwasaki K, Komiyama K, Umezawa I: Structures of trienomycins A, B and C, novel cytocidal ansamycin antibiotics. J Antibiot (Tokyo). 1985 Dec;38(12):1677-83. doi: 10.7164/antibiotics.38.1677. [PubMed:3841536 ]

Showing NP-Card for Trienomycin B (NP0021293)

MOL for NP0021293 (Trienomycin B)

3D MOL for NP0021293 (Trienomycin B)

3D SDF for NP0021293 (Trienomycin B)

3D-SDF for NP0021293 (Trienomycin B)

PDB for NP0021293 (Trienomycin B)

3D PDB for NP0021293 (Trienomycin B)

SMILES for NP0021293 (Trienomycin B)

INCHI for NP0021293 (Trienomycin B)

Structure for NP0021293 (Trienomycin B)

3D Structure for NP0021293 (Trienomycin B)