NP-MRD: Showing NP-Card for Chinikomycin B (NP0005771)

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Record Information

Version

2.0

Created at

2020-12-09 02:55:43 UTC

Updated at

2021-07-15 16:52:56 UTC

NP-MRD ID

NP0005771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chinikomycin B

Provided By

NPAtlas

Description

Chinikomycin B is found in Streptomyces sp. M045. Based on a literature review very few articles have been published on Chinikomycin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118223D          

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M  END

     RDKit          3D

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 35 36  2  0
 20 37  1  0
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 39 40  1  0
 39 16  1  0
 35 30  1  0
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  4 49  1  0
  5 50  1  6
  6 51  1  0
  6 52  1  0
  6 53  1  0
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 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 40 75  1  0
M  END


  Mrv1652306242118223D          

 75 76  0  0  0  0            999 V2000
   -9.9307   -2.2199    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7297   -2.9193    0.8951 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.3530   -1.0625   -0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1066   -0.0616   -1.1826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2348    0.8465   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    0.4175   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    1.6022   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    2.7620   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    1.5967   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8223   -2.7092    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2654   -2.7252    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   -3.8319    1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -1.5484    1.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9915   -1.1573    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595    0.0715    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7924    0.8549    1.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7410   -1.1515   -0.9744 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0541   -0.1733   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.2338   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7629   -1.1739   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -2.1739   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 40 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)N=C2C(=O)C([H])([H])C([H])([H])C2=O)C(Cl)=C(O[H])C(N([H])C(=O)C(=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H35ClN2O6/c1-5-6-11-19(2)16-20(3)17-21(4)31(40)33-23-18-26(37)22(28(32)30(23)39)12-9-7-8-10-13-27(38)34-29-24(35)14-15-25(29)36/h7-10,12-13,16-19,37,39H,5-6,11,14-15H2,1-4H3,(H,33,40)/b8-7+,12-9+,13-10+,20-16+,21-17+/t19-/m1/s1

> <INCHI_KEY>
GVRSHCDEQGJRPD-RWZZEPMSSA-N

> <FORMULA>
C31H35ClN2O6

> <MOLECULAR_WEIGHT>
567.08

> <EXACT_MASS>
566.2183646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
63.93596246206316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6R)-N-{3-chloro-4-[(1E,3E,5E)-6-[(2,5-dioxocyclopentylidene)carbamoyl]hexa-1,3,5-trien-1-yl]-2,5-dihydroxyphenyl}-2,4,6-trimethyldeca-2,4-dienamide

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
7.304931015000001

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.804843271283689

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690666767873291

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7835124537318939

> <JCHEM_POLAR_SURFACE_AREA>
133.13

> <JCHEM_REFRACTIVITY>
163.47390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6R)-N-{3-chloro-4-[(1E,3E,5E)-6-[(2,5-dioxocyclopentylidene)carbamoyl]hexa-1,3,5-trien-1-yl]-2,5-dihydroxyphenyl}-2,4,6-trimethyldeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
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   -9.7297   -2.9193    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7549    0.4175   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    1.6022   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0965   -0.7540   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4409    1.1096   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1879    0.2403   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3104    1.7006   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098   -0.4516   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896    2.4614   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    3.1884   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872    3.5817   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    0.6259   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    4.6949   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    4.1518   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    4.4532   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.4266   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    3.1499   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    3.8556    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    1.3678    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -1.6066    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    0.4304    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -2.5752    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -0.6662    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630   -3.6426    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269    0.7601   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9395    0.8267   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6100   -1.6206   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629   -1.1739   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -2.1739   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 20 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 16  1  0
 35 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
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  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  6
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  7 54  1  0
  9 55  1  0
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 33 71  1  0
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 34 73  1  0
 34 74  1  0
 40 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -9.931  -2.220   2.203  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.730  -2.919   0.895  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.537  -1.913  -0.267  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.353  -1.063  -0.020  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.107  -0.062  -1.183  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.235   0.847  -1.321  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.755   0.418  -1.001  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.172   1.602  -0.989  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.007   2.762  -1.215  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.733   1.597  -0.766  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.963   2.627  -0.649  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.473   4.031  -0.718  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.508   2.530  -0.449  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.893   3.618  -0.349  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.857   1.312  -0.378  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.439   1.113  -0.186  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.464   2.117  -0.037  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.813   1.842   0.142  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.664   2.917   0.286  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.328   0.546   0.180  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.758   0.416   0.375  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.483  -0.654   0.429  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.945  -0.513   0.641  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.653  -1.601   0.691  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.110  -1.607   0.895  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.822  -2.709   0.944  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.265  -2.725   1.146  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.858  -3.832   1.176  0.00  0.00           O+0
HETATM   29  N   UNK     0      11.000  -1.548   1.306  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.992  -1.157   0.592  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.759   0.072   0.758  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.792   0.855   1.737  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.541   0.260  -0.485  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.741  -1.151  -0.974  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.533  -1.903  -0.540  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.064  -2.957  -1.031  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.416  -0.456   0.029  0.00  0.00           C+0
HETATM   38 Cl   UNK     0       1.928  -2.123   0.062  0.00  0.00          Cl+0
HETATM   39  C   UNK     0       0.054  -0.173  -0.151  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.814  -1.234  -0.297  0.00  0.00           O+0
HETATM   41  H   UNK     0     -10.425  -1.237   2.112  0.00  0.00           H+0
HETATM   42  H   UNK     0     -10.588  -2.853   2.837  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.960  -2.163   2.734  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.856  -3.582   0.952  0.00  0.00           H+0
HETATM   45  H   UNK     0     -10.646  -3.473   0.637  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.501  -1.429  -0.437  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.286  -2.577  -1.143  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.469  -0.383   0.869  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.425  -1.626   0.180  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.097  -0.754  -2.136  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.441   1.110  -2.390  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.188   0.240  -1.086  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.310   1.701  -0.617  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.010  -0.452  -0.826  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.790   2.461  -2.011  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.500   3.188  -0.359  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.487   3.582  -1.823  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.197   0.626  -0.683  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.700   4.695  -0.194  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.353   4.152  -0.108  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.522   4.453  -1.714  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.446   0.427  -0.473  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.154   3.150  -0.053  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.348   3.856   0.266  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.327   1.368   0.498  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.039  -1.607   0.321  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.426   0.430   0.751  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.185  -2.575   0.581  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.633  -0.666   1.012  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.263  -3.643   0.822  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.527   0.760  -0.292  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.940   0.827  -1.233  0.00  0.00           H+0
HETATM   73  H   UNK     0      14.610  -1.621  -0.511  0.00  0.00           H+0
HETATM   74  H   UNK     0      13.763  -1.174  -2.084  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.498  -2.174  -0.277  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6    7   50                                             
CONECT    6    5   51   52   53                                             
CONECT    7    5    8   54                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   55   56   57                                             
CONECT   10    8   11   58                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   59   60   61                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   62                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   63                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   64                                                       
CONECT   20   18   21   37                                                  
CONECT   21   20   22   65                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   24   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   71   72                                             
CONECT   34   33   35   73   74                                             
CONECT   35   34   36   30                                                  
CONECT   36   35                                                            
CONECT   37   20   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   16                                                  
CONECT   40   39   75                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   40                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

RDKit          3D

75 76  0  0  0  0  0  0  0  0999 V2000
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   -9.2348    0.8465   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    0.4175   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0068    2.7620   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2654   -2.7252    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7595    0.0715    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7924    0.8549    1.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5327   -1.9031   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0642   -2.9566   -1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9276   -2.1231    0.0618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.1733   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.2338   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4249   -1.2371    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4689   -0.3827    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248   -1.6263    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965   -0.7540   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4409    1.1096   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1879    0.2403   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3104    1.7006   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098   -0.4516   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896    2.4614   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    3.1884   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872    3.5817   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    0.6259   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    4.6949   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    4.1518   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    4.4532   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.4266   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    3.1499   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    3.8556    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    1.3678    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -1.6066    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    0.4304    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -2.5752    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -0.6662    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630   -3.6426    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269    0.7601   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9395    0.8267   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6100   -1.6206   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629   -1.1739   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -2.1739   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 34 35  1  0
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 20 37  1  0
 37 38  1  0
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 35 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  6
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
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 34 73  1  0
 34 74  1  0
 40 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6R)-N-{3-chloro-4-[(1E,3E,5E)-6-[(2,5-dioxocyclopentylidene)carbamoyl]hexa-1,3,5-trien-1-yl]-2,5-dihydroxyphenyl}-2,4,6-trimethyldeca-2,4-dienimidate	Generator

Chemical Formula

C₃₁H₃₅ClN₂O₆

Average Mass

567.0800 Da

Monoisotopic Mass

566.21836 Da

IUPAC Name

(2E,4E,6R)-N-{3-chloro-4-[(1E,3E,5E)-6-[(2,5-dioxocyclopentylidene)carbamoyl]hexa-1,3,5-trien-1-yl]-2,5-dihydroxyphenyl}-2,4,6-trimethyldeca-2,4-dienamide

Traditional Name

(2E,4E,6R)-N-{3-chloro-4-[(1E,3E,5E)-6-[(2,5-dioxocyclopentylidene)carbamoyl]hexa-1,3,5-trien-1-yl]-2,5-dihydroxyphenyl}-2,4,6-trimethyldeca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CCCC[C@@H](C)\C=C(/C)\C=C(/C)C(=O)NC1=CC(O)=C(\C=C\C=C\C=C\C(=O)N=C2C(=O)CCC2=O)C(Cl)=C1O

InChI Identifier

InChI=1S/C31H35ClN2O6/c1-5-6-11-19(2)16-20(3)17-21(4)31(40)33-23-18-26(37)22(28(32)30(23)39)12-9-7-8-10-13-27(38)34-29-24(35)14-15-25(29)36/h7-10,12-13,16-19,37,39H,5-6,11,14-15H2,1-4H3,(H,33,40)/b8-7+,12-9+,13-10+,20-16+,21-17+/t19-/m1/s1

InChI Key

GVRSHCDEQGJRPD-RWZZEPMSSA-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. M045	NPAtlas	15787434

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	6.02	ALOGPS
logP	7.3	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.47 m³·mol⁻¹	ChemAxon
Polarizability	63.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017690

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042386

Chemspider ID

78438394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135424532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chinikomycin B (NP0005771)

MOL for NP0005771 (Chinikomycin B)

3D MOL for NP0005771 (Chinikomycin B)

3D SDF for NP0005771 (Chinikomycin B)

3D-SDF for NP0005771 (Chinikomycin B)

PDB for NP0005771 (Chinikomycin B)

3D PDB for NP0005771 (Chinikomycin B)

SMILES for NP0005771 (Chinikomycin B)

INCHI for NP0005771 (Chinikomycin B)

Structure for NP0005771 (Chinikomycin B)

3D Structure for NP0005771 (Chinikomycin B)