NP-MRD: Showing NP-Card for TMC-135B (NP0003449)

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Record Information

Version

2.0

Created at

2020-12-09 00:41:57 UTC

Updated at

2021-07-15 16:46:26 UTC

NP-MRD ID

NP0003449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TMC-135B

Provided By

NPAtlas

Description

TMC-135B is found in Streptomyces sp. and Streptomyces sp. TC 1190.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

100104  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012117093D          

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 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51  3  1  0  0  0  0
 26 15  1  0  0  0  0
 42 36  1  0  0  0  0
 24 19  1  0  0  0  0
 47 41  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  3 55  1  6  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  0  0  0  0
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 11 64  1  6  0  0  0
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 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
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 38 93  1  0  0  0  0
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 47 97  1  0  0  0  0
 48 98  1  0  0  0  0
 51 99  1  0  0  0  0
 51100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(N([H])C(=O)C([H])([H])S3)C([H])=C1N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@@]([H])(OC(=O)C1(N([H])C(=O)C3=C([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H49N3O8S/c1-24-13-12-17-28-35(46)29(22-30-36(28)51-23-33(44)41-30)40-32(43)21-27(49-3)16-10-5-4-6-11-18-31(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,16,22,25,27,31,34,45-46H,7-9,12,15,17-21,23H2,1-3H3,(H,40,43)(H,41,44)(H,42,47)/b5-4-,11-6-,16-10?,24-13-/t25-,27-,31+,34+/m0/s1

> <INCHI_KEY>
YIMYDHUFVYSTEY-BTFGQZLXSA-N

> <FORMULA>
C39H49N3O8S

> <MOLECULAR_WEIGHT>
719.89

> <EXACT_MASS>
719.324036724

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
79.91741023553116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6Z,8Z,10Z,13R,14R,15S,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl 1-(cyclohex-1-ene-1-amido)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.8392787513333335

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.726634145299183

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.137122498689065

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17793611195185177

> <JCHEM_POLAR_SURFACE_AREA>
163.29

> <JCHEM_REFRACTIVITY>
205.49420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8Z,10Z,13R,14R,15S,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl 1-(cyclohex-1-ene-1-amido)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   -2.6356    5.7449    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    4.4102    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    3.7793   -1.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0972    3.4066   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    3.8465   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    3.6217    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.5697    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    1.7042   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    0.7633   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.3555   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -1.4138   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5992   -0.8129    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8616   -0.8045    1.9619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4939    0.3744    1.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  7  8  1  0
  8  9  2  0
  9 10  1  0
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 15 13  1  6
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  6 58  1  0
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 38 93  1  0
 40 94  1  0
 44 95  1  0
 44 96  1  0
 47 97  1  0
 48 98  1  0
 51 99  1  0
 51100  1  0
M  END

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      -2.636   5.745   0.081  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.186   4.410   0.072  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.445   3.779  -1.148  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.097   3.407  -1.741  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.045   3.846  -1.256  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.530   3.622   0.065  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.209   2.570   0.526  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.095   1.704  -0.176  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.740   0.763  -1.026  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.825  -0.356  -0.667  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.579  -1.414  -0.001  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.599  -0.813   0.801  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.778  -1.419   1.177  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.958  -2.621   0.833  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.862  -0.805   1.962  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.494   0.374   1.367  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.269   0.115   0.192  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.344  -1.048  -0.230  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.989   1.155  -0.546  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.692   0.824  -1.614  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.458   1.740  -2.447  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.658   3.067  -1.743  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.302   3.497  -1.184  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.927   2.545  -0.082  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.718  -0.773   3.470  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.698  -1.700   2.835  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.771  -2.289   0.980  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.138  -3.728   0.684  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.689  -2.043   0.976  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.952  -0.910   1.819  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.464  -3.137   1.653  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.852  -3.895   2.826  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.690  -3.476   1.297  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.121  -3.550  -0.101  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.542  -3.286  -0.352  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.203  -1.959  -0.415  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.755  -0.651  -0.327  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.399  -0.395  -0.098  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.708   0.362  -0.469  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.071   0.005  -0.689  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.540  -1.285  -0.776  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.601  -2.233  -0.639  0.00  0.00           C+0
HETATM   43  S   UNK     0      -7.073  -4.000  -0.711  0.00  0.00           S+0
HETATM   44  C   UNK     0      -8.851  -4.026  -0.483  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.439  -2.818  -1.059  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.528  -2.954  -1.699  0.00  0.00           O+0
HETATM   47  N   UNK     0      -8.927  -1.527  -0.982  0.00  0.00           N+0
HETATM   48  N   UNK     0      -5.645   1.805  -0.456  0.00  0.00           N+0
HETATM   49  C   UNK     0      -4.716   2.768  -0.956  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.053   3.857  -1.477  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.243   2.528  -0.888  0.00  0.00           C+0
HETATM   52  H   UNK     0      -3.718   5.812  -0.107  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.986   6.277  -0.624  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.457   6.107   1.130  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.961   4.461  -1.818  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.085   2.744  -2.631  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.641   4.468  -1.998  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.375   4.456   0.813  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.092   2.403   1.629  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.221   1.777  -0.028  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.134   0.773  -2.054  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.029   0.052  -0.051  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.306  -0.640  -1.631  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.073  -2.152  -0.618  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.398   1.319   1.751  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.706  -0.239  -1.908  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.459   1.333  -2.762  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.896   1.971  -3.403  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.329   2.920  -0.896  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.079   3.825  -2.451  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.402   4.528  -0.780  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.562   3.422  -2.013  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.921   2.817   0.324  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.675   2.688   0.743  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.142   0.110   3.982  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.796  -1.153   3.958  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.789  -1.453   2.971  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.522  -2.784   2.894  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.147  -2.063   1.991  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.254  -4.364   0.439  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.759  -3.778  -0.266  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.771  -4.192   1.472  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.136  -1.836   0.025  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.735  -1.164   2.761  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.567  -3.830   3.676  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.117  -3.410   3.059  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.631  -4.947   2.556  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.434  -3.716   2.078  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.830  -4.603  -0.438  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.514  -2.932  -0.823  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.083  -3.954   0.408  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.865  -3.886  -1.316  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.628  -0.033   0.032  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.851   0.790  -0.800  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.067  -3.974   0.625  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.329  -4.959  -0.837  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.539  -0.659  -1.075  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.476   2.342   0.030  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.948   2.221   0.143  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.950   1.723  -1.586  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   51   55                                             
CONECT    4    3    5   56                                                  
CONECT    5    4    6   57                                                  
CONECT    6    5    7   58                                                  
CONECT    7    6    8   59                                                  
CONECT    8    7    9   60                                                  
CONECT    9    8   10   61                                                  
CONECT   10    9   11   62   63                                             
CONECT   11   10   12   27   64                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25   26                                             
CONECT   16   15   17   65                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   22   67   68                                             
CONECT   22   21   23   69   70                                             
CONECT   23   22   24   71   72                                             
CONECT   24   23   19   73   74                                             
CONECT   25   15   26   75   76                                             
CONECT   26   25   15   77   78                                             
CONECT   27   11   28   29   79                                             
CONECT   28   27   80   81   82                                             
CONECT   29   27   30   31   83                                             
CONECT   30   29   84                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31   85   86   87                                             
CONECT   33   31   34   88                                                  
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   91   92                                             
CONECT   36   35   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   93                                                       
CONECT   39   37   40   48                                                  
CONECT   40   39   41   94                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   36                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   95   96                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   41   97                                                  
CONECT   48   39   49   98                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    3   99  100                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   16                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   51                                                            
CONECT  100   51                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  208    0
END

RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   -2.6356    5.7449    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    4.4102    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    3.7793   -1.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0972    3.4066   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    3.8465   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    3.6217    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.5697    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    1.7042   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    0.7633   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.3555   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -1.4138   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5992   -0.8129    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -1.4186    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -2.6207    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -0.8045    1.9619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4939    0.3744    1.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    0.1152    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -1.0477   -0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    1.1553   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    0.8244   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581    1.7396   -2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575    3.0675   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    3.4972   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    2.5448   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -0.7729    3.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977   -1.7004    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -2.2889    0.9799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1377   -3.7282    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -2.0432    0.9759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9516   -0.9098    1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -3.1373    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -3.8946    2.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -3.4758    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -3.5498   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -3.2863   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033   -1.9591   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -0.6505   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -0.3948   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081    0.3620   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    0.0045   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5404   -1.2854   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013   -2.2335   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731   -4.0000   -0.7109 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8509   -4.0262   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4386   -2.8177   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5280   -2.9539   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9274   -1.5267   -0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    1.8051   -0.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    2.7676   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    3.8569   -1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    2.5276   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    5.8117   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    6.2772   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565    6.1071    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    4.4614   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    2.7444   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    4.4684   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    4.4557    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    2.4033    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.7768   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.7725   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    0.0515   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -0.6395   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -2.1520   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978    1.3193    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   -0.2390   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585    1.3333   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955    1.9706   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295    2.9199   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0791    3.8252   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    4.5283   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7959   -1.1528    3.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893   -1.4532    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -2.7838    2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -2.0625    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -4.3635    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -3.7780   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -4.1924    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -1.8363    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.1637    2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -3.8300    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -3.4105    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -4.9470    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -3.7163    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.6032   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -2.9323   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826   -3.9537    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655   -3.8856   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.0325    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506    0.7897   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0674   -3.9743    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3293   -4.9591   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5391   -0.6587   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4762    2.3424    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    2.2214    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    1.7232   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 51100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₉H₄₉N₃O₈S

Average Mass

719.8900 Da

Monoisotopic Mass

719.32404 Da

IUPAC Name

(5R,6Z,8Z,10Z,13R,14R,15S,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl 1-(cyclohex-1-ene-1-amido)cyclopropane-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(=O)NC2=CC3=C(SCC(=O)N3)C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)=C2O

InChI Identifier

InChI=1S/C39H49N3O8S/c1-24-13-12-17-28-35(46)29(22-30-36(28)51-23-33(44)41-30)40-32(43)21-27(49-3)16-10-5-4-6-11-18-31(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,16,22,25,27,31,34,45-46H,7-9,12,15,17-21,23H2,1-3H3,(H,40,43)(H,41,44)(H,42,47)/b5-4-,11-6-,16-10-,24-13-

InChI Key

YIMYDHUFVYSTEY-BTFGQZLXSA-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 sp.	NPAtlas	10994816
Streptomyces sp. TC 1190	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	4.6	ALOGPS
logP	4.84	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	163.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	205.49 m³·mol⁻¹	ChemAxon
Polarizability	79.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for TMC-135B (NP0003449)

MOL for NP0003449 (TMC-135B)

3D MOL for NP0003449 (TMC-135B)

3D SDF for NP0003449 (TMC-135B)

3D-SDF for NP0003449 (TMC-135B)

PDB for NP0003449 (TMC-135B)

3D PDB for NP0003449 (TMC-135B)

SMILES for NP0003449 (TMC-135B)

INCHI for NP0003449 (TMC-135B)

Structure for NP0003449 (TMC-135B)

3D Structure for NP0003449 (TMC-135B)