NP-MRD: Showing NP-Card for NW-G03 (NP0010454)

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Record Information

Version

2.0

Created at

2021-01-05 19:58:04 UTC

Updated at

2021-07-15 17:06:08 UTC

NP-MRD ID

NP0010454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NW-G03

Provided By

NPAtlas

Description

Antibiotic NW-G01 belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. NW-G03 is found in Streptomyces alboflavus. NW-G03 was first documented in 2011 (PMID: 22027913). Based on a literature review very few articles have been published on Antibiotic NW-G01.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

100106  0  0  0  0            999 V2000
   -0.2334    5.0890   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    3.8902   -1.7757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8471    3.5764   -2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    2.7150   -0.9643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9294    1.6273   -1.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.9002   -2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    0.7104   -3.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8010    0.4202    0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6665   -0.1745   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121323D          

100106  0  0  0  0            999 V2000
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 46 47  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 21  8  1  0  0  0  0
 29 24  1  0  0  0  0
 43 38  1  0  0  0  0
 51 46  1  0  0  0  0
 20 10  1  0  0  0  0
 18 12  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  6  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  4 61  1  1  0  0  0
  5 62  1  0  0  0  0
  8 63  1  6  0  0  0
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  9 65  1  0  0  0  0
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 48 98  1  0  0  0  0
 48 99  1  0  0  0  0
 49100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C([H])C([H])=C(Cl)C([H])=C3N([H])[C@@]1([H])N1C(=O)[C@@]3([H])N(N([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)[C@]([H])(N(C(=O)[C@@]3([H])N(N([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)[C@@]3([H])N(N=C([H])C([H])([H])C3([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H47ClN10O7/c1-18(2)27-33(52)46-25(10-7-15-39-46)32(51)45-23(8-5-14-38-45)30(49)42(4)19(3)29(48)44-24(9-6-13-37-44)31(50)43-26(28(47)41-27)17-35(53)21-12-11-20(36)16-22(21)40-34(35)43/h11-12,15-16,18-19,23-27,34,37-38,40,53H,5-10,13-14,17H2,1-4H3,(H,41,47)/t19-,23+,24+,25+,26-,27+,34+,35-/m1/s1

> <INCHI_KEY>
FGMCUFNEUQEQNL-UHFFFAOYSA-N

> <FORMULA>
C35H47ClN10O7

> <MOLECULAR_WEIGHT>
755.27

> <EXACT_MASS>
754.3317716

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.42275184445721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,10R,13S,20S,27S,30R,32R,40S)-36-chloro-32-hydroxy-10,11-dimethyl-27-(propan-2-yl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-23,33,35,37-tetraene-2,9,12,19,26,29-hexone

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-1.209443685999999

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.80180583034057

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.96023180110159

> <JCHEM_PKA_STRONGEST_BASIC>
4.459894267673067

> <JCHEM_POLAR_SURFACE_AREA>
199.32999999999998

> <JCHEM_REFRACTIVITY>
212.48319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,10R,13S,20S,27S,30R,32R,40S)-36-chloro-32-hydroxy-27-isopropyl-10,11-dimethyl-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-23,33,35,37-tetraene-2,9,12,19,26,29-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
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  5  6  1  0
  6  7  2  0
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  8  9  1  0
  9 10  1  0
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  2 57  1  6
  3 58  1  0
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  4 61  1  1
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 47 97  1  0
 48 98  1  0
 48 99  1  0
 49100  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      -0.233   5.089  -0.934  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.136   3.890  -1.776  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.847   3.576  -2.862  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.619   2.715  -0.964  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.929   1.627  -1.842  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.122   0.900  -2.009  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.387   0.710  -3.276  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.072   0.345  -1.099  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.852   1.427  -0.323  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.801   0.420   0.349  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.667  -0.175  -0.523  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.427   1.077   1.515  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.626   1.706   1.661  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.968   2.241   2.883  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.087   2.133   3.950  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       6.589   2.834   5.464  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       4.879   1.491   3.772  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.497   0.936   2.552  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.356   0.236   2.087  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.753  -0.495   0.935  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.688  -0.612  -0.094  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.556  -1.458  -0.065  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.686  -1.137   0.835  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.180  -2.638  -0.858  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.178  -2.964  -1.957  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.727  -2.756  -3.342  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.297  -2.535  -3.615  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.360  -1.903  -2.519  0.00  0.00           N+0
HETATM   29  N   UNK     0      -0.166  -2.707  -1.341  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.292  -3.422  -0.953  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.955  -3.992  -1.959  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.965  -3.729   0.301  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.776  -5.243   0.642  0.00  0.00           C+0
HETATM   34  N   UNK     0      -1.675  -2.986   1.480  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.679  -3.575   2.379  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.236  -1.759   1.911  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.635  -1.103   2.852  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.454  -1.085   1.430  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.644  -1.941   1.788  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.548  -2.346   0.693  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.508  -1.444  -0.486  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.103  -1.350  -0.894  0.00  0.00           N+0
HETATM   43  N   UNK     0      -3.410  -0.622   0.090  0.00  0.00           N+0
HETATM   44  C   UNK     0      -2.699   0.562  -0.277  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.031   0.445  -1.335  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.684   1.828   0.433  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.578   2.882  -0.243  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.825   3.929   0.816  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.747   4.090   1.789  0.00  0.00           C+0
HETATM   50  N   UNK     0      -1.638   3.449   1.777  0.00  0.00           N+0
HETATM   51  N   UNK     0      -1.441   2.483   0.706  0.00  0.00           N+0
HETATM   52  C   UNK     0      -0.142   2.386   0.241  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.661   1.842   1.148  0.00  0.00           O+0
HETATM   54  H   UNK     0      -1.302   5.071  -0.668  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.057   6.026  -1.503  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.437   5.111  -0.058  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.048   4.260  -2.359  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.449   2.665  -2.703  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.404   3.551  -3.885  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.616   4.411  -2.843  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.649   3.136  -0.588  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.093   1.380  -2.475  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.916  -0.165  -1.650  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.296   1.849   0.507  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.360   2.109  -0.998  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.489  -1.143  -0.687  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.340   1.807   0.843  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.934   2.743   2.986  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.205   1.416   4.612  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.425   0.269   2.526  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.271  -1.405   1.194  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.355  -3.508  -0.122  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.091  -2.371  -1.717  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.550  -4.032  -1.868  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.318  -1.930  -3.852  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.036  -3.656  -3.973  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.192  -1.840  -4.492  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.196  -3.473  -3.948  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.064  -0.992  -2.335  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.104  -3.744   0.117  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.723  -5.501   0.709  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.252  -5.832  -0.184  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.375  -5.402   1.541  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.143  -4.066   1.865  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.233  -4.365   2.956  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.232  -2.816   3.055  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.578  -0.170   2.111  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.271  -2.855   2.330  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.266  -1.428   2.582  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.617  -2.304   1.083  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.437  -3.416   0.388  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.930  -0.468  -0.220  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.051  -1.871  -1.351  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.994  -1.000  -1.847  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.264   1.703   1.436  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.150   3.284  -1.157  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.508   2.338  -0.518  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.972   4.898   0.289  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.759   3.618   1.348  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.937   4.833   2.590  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4   57                                             
CONECT    3    2   58   59   60                                             
CONECT    4    2    5   52   61                                             
CONECT    5    4    6   62                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21   63                                             
CONECT    9    8   10   64   65                                             
CONECT   10    9   11   12   20                                             
CONECT   11   10   66                                                       
CONECT   12   10   13   18                                                  
CONECT   13   12   14   67                                                  
CONECT   14   13   15   68                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   69                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18   20   70                                                  
CONECT   20   19   21   10   71                                             
CONECT   21   20   22    8                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   25   27   75   76                                             
CONECT   27   26   28   77   78                                             
CONECT   28   27   29   79                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   80                                             
CONECT   33   32   81   82   83                                             
CONECT   34   32   35   36                                                  
CONECT   35   34   84   85   86                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43   87                                             
CONECT   39   38   40   88   89                                             
CONECT   40   39   41   90   91                                             
CONECT   41   40   42   92   93                                             
CONECT   42   41   43   94                                                  
CONECT   43   42   44   38                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51   95                                             
CONECT   47   46   48   96   97                                             
CONECT   48   47   49   98   99                                             
CONECT   49   48   50  100                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   46                                                  
CONECT   52   51   53    4                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   11                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  212    0
END

RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   -0.2334    5.0890   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    3.8902   -1.7757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8471    3.5764   -2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    2.7150   -0.9643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9294    1.6273   -1.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.9002   -2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    0.7104   -3.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.3451   -1.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8520    1.4274   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    0.4202    0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6665   -0.1745   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273    1.0773    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.7057    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    2.2409    2.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866    2.1329    3.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    2.8337    5.4636 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    1.4906    3.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.9363    2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.2361    2.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -0.4945    0.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6878   -0.6115   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -1.4579   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -1.1375    0.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -2.6379   -0.8584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1783   -2.9643   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -2.7558   -3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -2.5349   -3.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.9032   -2.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -2.7068   -1.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -3.4219   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -3.9917   -1.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -3.7294    0.3006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7757   -5.2427    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.9863    1.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -3.5750    2.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -1.7586    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.1028    2.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -1.0855    1.4297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6436   -1.9413    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -2.3463    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077   -1.4436   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -1.3504   -0.8938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -0.6221    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    0.5620   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    0.4451   -1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    1.8279    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5783    2.8825   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    3.9290    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    4.0897    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    3.4489    1.7765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    2.4829    0.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    2.3862    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.8416    1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    5.0710   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    6.0260   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    5.1109   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    4.2601   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    2.6650   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    3.5507   -3.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    4.4107   -2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    3.1360   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    1.3804   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.1654   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    1.8488    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    2.1090   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.1426   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398    1.8068    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9345    2.7428    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.4159    4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.2688    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -1.4047    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -3.5084   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -2.3712   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -4.0321   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.9301   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -3.6561   -3.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -1.8398   -4.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -3.4731   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.9921   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -3.7435    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -5.5009    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -5.8315   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -5.4021    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -4.0658    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -4.3646    2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -2.8159    3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -0.1703    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710   -2.8546    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -1.4277    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6168   -2.3037    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373   -3.4161    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300   -0.4684   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -1.8705   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -1.0004   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.7033    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    3.2844   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    2.3380   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    4.8975    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592    3.6176    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    4.8335    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  8  9  1  0
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 49100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₇ClN₁₀O₇

Average Mass

755.2700 Da

Monoisotopic Mass

754.33177 Da

IUPAC Name

(3S,10R,13S,20S,27S,30R,32R,40S)-36-chloro-32-hydroxy-10,11-dimethyl-27-(propan-2-yl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-23,33,35,37-tetraene-2,9,12,19,26,29-hexone

Traditional Name

(3S,10R,13S,20S,27S,30R,32R,40S)-36-chloro-32-hydroxy-27-isopropyl-10,11-dimethyl-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-23,33,35,37-tetraene-2,9,12,19,26,29-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C2CC3(O)C(NC4=C3C=CC(Cl)=C4)N2C(=O)C2CCCNN2C(=O)C(C)N(C)C(=O)C2CCCNN2C(=O)C2CCC=NN2C1=O

InChI Identifier

InChI=1S/C35H47ClN10O7/c1-18(2)27-33(52)46-25(10-7-15-39-46)32(51)45-23(8-5-14-38-45)30(49)42(4)19(3)29(48)44-24(9-6-13-37-44)31(50)43-26(28(47)41-27)17-35(53)21-12-11-20(36)16-22(21)40-34(35)43/h11-12,15-16,18-19,23-27,34,37-38,40,53H,5-10,13-14,17H2,1-4H3,(H,41,47)

InChI Key

FGMCUFNEUQEQNL-UHFFFAOYSA-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 alboflavus	NPAtlas	22027913

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Dihydroindole
Indole
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Benzenoid
1,2-diazinane
Pyridazine
Tertiary carboxylic acid amide
Pyrrole
Pyrrolidine
Tertiary alcohol
Carboxamide group
Amino acid or derivatives
Lactam
Tertiary amine
N-alkylated hydrazone
Carboxylic acid hydrazide
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Secondary amine
Organooxygen compound
Amine
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.64	ALOGPS
logP	-1.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.96	ChemAxon
pKa (Strongest Basic)	4.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	212.48 m³·mol⁻¹	ChemAxon
Polarizability	76.42 Å³	ChemAxon
Number of Rings	7	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

NPA000419

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49832320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guo Z, Shen L, Zhang J, Xin H, Liu W, Ji Z, Wu W: NW-G03, a related cyclic hexapeptide compound of NW-G01, produced by Streptomyces alboflavus 313. J Antibiot (Tokyo). 2011 Dec;64(12):789-94. doi: 10.1038/ja.2011.88. Epub 2011 Oct 26. [PubMed:22027913 ]

Showing NP-Card for NW-G03 (NP0010454)

MOL for NP0010454 (NW-G03)

3D MOL for NP0010454 (NW-G03)

3D SDF for NP0010454 (NW-G03)

3D-SDF for NP0010454 (NW-G03)

PDB for NP0010454 (NW-G03)

3D PDB for NP0010454 (NW-G03)

SMILES for NP0010454 (NW-G03)

INCHI for NP0010454 (NW-G03)

Structure for NP0010454 (NW-G03)

3D Structure for NP0010454 (NW-G03)