NP-MRD: Showing NP-Card for Cystobactamid 861-2 (NP0016805)

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Record Information

Version

2.0

Created at

2021-01-06 01:41:49 UTC

Updated at

2021-07-15 17:23:44 UTC

NP-MRD ID

NP0016805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cystobactamid 861-2

Provided By

NPAtlas

Description

Cystobactamid 861-2 is found in Myxococcus. Based on a literature review very few articles have been published on Cystobactamid 861-2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107233D          

102106  0  0  0  0            999 V2000
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M  CHG  2  22   1  24  -1
M  END

     RDKit          3D

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 61 98  1  0
 61 99  1  0
 61100  1  0
 62101  1  0
 63102  1  0
M  CHG  2  22   1  24  -1
M  END


  Mrv1652307042107233D          

102106  0  0  0  0            999 V2000
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  7 29  1  0  0  0  0
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 61 99  1  0  0  0  0
 61100  1  0  0  0  0
 62101  1  0  0  0  0
 63102  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
NP0016805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])C([H])=C(N([H])C(=O)C3=C([H])C([H])=C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])C([H])=C(N([H])C(=O)C5=C([H])C([H])=C(C([H])=C5[H])[N+]([O-])=O)C([H])=C4[H])[C@@]([H])(OC([H])([H])[H])C(=O)N([H])[H])C([H])=C3[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C2O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H39N7O13/c1-22(2)63-35-32(21-20-31(34(35)51)41(56)46-28-16-8-26(9-17-28)43(58)59)48-39(54)23-4-14-29(15-5-23)47-42(57)33(36(62-3)37(44)52)49-40(55)24-6-12-27(13-7-24)45-38(53)25-10-18-30(19-11-25)50(60)61/h4-22,33,36,51H,1-3H3,(H2,44,52)(H,45,53)(H,46,56)(H,47,57)(H,48,54)(H,49,55)(H,58,59)/t33-,36+/m0/s1

> <INCHI_KEY>
NGSYXDCEERWVTK-MSEJLTFDSA-N

> <FORMULA>
C43H39N7O13

> <MOLECULAR_WEIGHT>
861.821

> <EXACT_MASS>
861.260584344

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
91.05799184015441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(4-{[(2R)-2-carbamoyl-1-{[4-({4-[(4-carboxyphenyl)carbamoyl]-3-hydroxy-2-(propan-2-yloxy)phenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenyl}nitro)-lambda1-oxidanyl

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.19319305

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.1137956509146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.15331317627114

> <JCHEM_PKA_STRONGEST_BASIC>
-5.426611937867627

> <JCHEM_POLAR_SURFACE_AREA>
307.72

> <JCHEM_REFRACTIVITY>
230.6246

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(4-{[(2R)-2-carbamoyl-1-{[4-({4-[(4-carboxyphenyl)carbamoyl]-3-hydroxy-2-isopropoxyphenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenylnitro}-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
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 61100  1  0
 62101  1  0
 63102  1  0
M  CHG  2  22   1  24  -1
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       4.322  -3.078   2.818  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.038  -2.315   1.852  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.355  -1.128   1.583  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.060   0.051   2.090  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.572   1.393   1.944  0.00  0.00           N+0
HETATM    6  O   UNK     0       6.172  -0.023   2.708  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.998  -1.102   0.109  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.901  -1.119  -0.834  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.880  -1.141  -1.877  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.689  -1.422  -3.082  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.262  -0.802  -1.497  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.778  -0.917  -0.243  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.095  -0.614   0.056  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.964  -0.168  -0.958  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.297   0.095  -0.591  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.315   0.418  -1.490  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.231   0.537  -2.735  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.680   0.657  -0.957  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.024   0.213   0.281  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.304   0.439   0.790  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.209   1.127  -0.004  0.00  0.00           C+0
HETATM   22  N   UNK     0      17.511   1.363   0.531  0.00  0.00           N+1
HETATM   23  O   UNK     0      18.405   1.973  -0.091  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.850   0.902   1.808  0.00  0.00           O-1
HETATM   25  C   UNK     0      15.895   1.585  -1.249  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.606   1.327  -1.697  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.447  -0.050  -2.216  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.107  -0.364  -2.485  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.729  -0.260  -0.041  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.795   0.786  -0.661  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.591  -0.778   0.554  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.321  -0.205   0.548  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.782  -1.043   0.781  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.074  -0.593   0.840  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.303   0.784   0.655  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.713   1.162   0.816  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.946   2.145   1.584  0.00  0.00           O+0
HETATM   38  N   UNK     0      -4.742   0.469   0.174  0.00  0.00           N+0
HETATM   39  C   UNK     0      -6.137   0.662   0.292  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.665   1.336   1.382  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.027   1.391   1.555  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.945   0.795   0.684  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.354   0.834   1.014  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.651   1.520   2.068  0.00  0.00           O+0
HETATM   45  N   UNK     0     -11.394   0.221   0.338  0.00  0.00           N+0
HETATM   46  C   UNK     0     -12.760   0.267   0.725  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.284   1.155   1.591  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.614   1.126   2.010  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.466   0.165   1.542  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.860   0.073   1.956  0.00  0.00           C+0
HETATM   51  O   UNK     0     -17.250   0.945   2.795  0.00  0.00           O+0
HETATM   52  O   UNK     0     -17.724  -0.874   1.498  0.00  0.00           O+0
HETATM   53  C   UNK     0     -14.943  -0.753   0.646  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.638  -0.717   0.242  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.393   0.130  -0.401  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.247  -0.472  -1.284  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.026   0.075  -0.582  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.502  -0.614  -1.713  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.128   0.166  -2.853  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.321   0.422  -3.753  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.957  -0.424  -3.556  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.274   1.640   0.422  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.030   1.150   0.369  0.00  0.00           C+0
HETATM   64  H   UNK     0       3.320  -3.351   2.468  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.956  -3.888   3.145  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.123  -2.402   3.711  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.398  -1.187   2.198  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.199   1.878   2.795  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.566   1.922   1.056  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.439  -2.176   0.041  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.969  -1.380  -1.809  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.129  -1.270   0.540  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.491  -0.714   1.054  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.546   0.052   0.443  0.00  0.00           H+0
HETATM   75  H   UNK     0      13.360  -0.337   0.927  0.00  0.00           H+0
HETATM   76  H   UNK     0      15.546   0.076   1.781  0.00  0.00           H+0
HETATM   77  H   UNK     0      16.575   2.119  -1.883  0.00  0.00           H+0
HETATM   78  H   UNK     0      14.333   1.681  -2.686  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.085   0.296  -3.017  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.757  -0.248  -3.499  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.686  -1.713   1.077  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.555  -2.109   0.920  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.884  -1.274   1.022  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.439  -0.301  -0.489  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.011   1.817   2.111  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.419   1.917   2.408  0.00  0.00           H+0
HETATM   87  H   UNK     0     -11.214  -0.325  -0.539  0.00  0.00           H+0
HETATM   88  H   UNK     0     -12.719   1.975   2.028  0.00  0.00           H+0
HETATM   89  H   UNK     0     -15.003   1.856   2.716  0.00  0.00           H+0
HETATM   90  H   UNK     0     -18.579  -1.054   2.017  0.00  0.00           H+0
HETATM   91  H   UNK     0     -15.625  -1.521   0.269  0.00  0.00           H+0
HETATM   92  H   UNK     0     -13.240  -1.433  -0.456  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.994  -1.006  -2.067  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.818   1.178  -2.421  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.975   1.002  -4.625  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.771  -0.540  -4.060  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.023   1.061  -3.164  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.218  -0.586  -4.647  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.063   0.254  -3.575  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.665  -1.376  -3.061  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.451   2.685   0.280  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.876   1.782   0.192  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    7   67                                             
CONECT    4    3    5    6                                                  
CONECT    5    4   68   69                                                  
CONECT    6    4                                                            
CONECT    7    3    8   29   70                                             
CONECT    8    7    9   71                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   28                                                  
CONECT   12   11   13   72                                                  
CONECT   13   12   14   73                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16   74                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20   75                                                  
CONECT   20   19   21   76                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   77                                                  
CONECT   26   25   18   78                                                  
CONECT   27   14   28   79                                                  
CONECT   28   27   11   80                                                  
CONECT   29    7   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   81                                                  
CONECT   32   31   33   63                                                  
CONECT   33   32   34   82                                                  
CONECT   34   33   35   83                                                  
CONECT   35   34   36   62                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   84                                                  
CONECT   39   38   40   57                                                  
CONECT   40   39   41   85                                                  
CONECT   41   40   42   86                                                  
CONECT   42   41   43   55                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   87                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   88                                                  
CONECT   48   47   49   89                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   90                                                       
CONECT   53   49   54   91                                                  
CONECT   54   53   46   92                                                  
CONECT   55   42   56   57                                                  
CONECT   56   55   93                                                       
CONECT   57   55   58   39                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61   94                                             
CONECT   60   59   95   96   97                                             
CONECT   61   59   98   99  100                                             
CONECT   62   35   63  101                                                  
CONECT   63   62   32  102                                                  
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    5                                                            
CONECT   69    5                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   15                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   45                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   52                                                            
CONECT   91   53                                                            
CONECT   92   54                                                            
CONECT   93   56                                                            
CONECT   94   59                                                            
CONECT   95   60                                                            
CONECT   96   60                                                            
CONECT   97   60                                                            
CONECT   98   61                                                            
CONECT   99   61                                                            
CONECT  100   61                                                            
CONECT  101   62                                                            
CONECT  102   63                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  212    0
END

RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
    4.3216   -3.0782    2.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -2.3154    1.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.1279    1.5825 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0602    0.0512    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    1.3930    1.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -0.0226    2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -1.1021    0.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9013   -1.1186   -0.8340 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -1.1408   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -1.4218   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -0.8020   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778   -0.9174   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -0.6139    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9638   -0.1684   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2967    0.0953   -0.5914 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3153    0.4184   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2313    0.5374   -2.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6796    0.6571   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0239    0.2125    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3041    0.4385    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2095    1.1269   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5111    1.3628    0.5307 N   0  0  0  0  0  4  0  0  0  0  0  0
   18.4051    1.9726   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8496    0.9023    1.8076 O   0  0  0  0  0  1  0  0  0  0  0  0
   15.8951    1.5845   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6063    1.3270   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -0.0497   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -0.3638   -2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -0.2596   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.7857   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.7779    0.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.2049    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.0428    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.5930    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    0.7836    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    1.1616    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    2.1448    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422    0.4686    0.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371    0.6616    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    1.3362    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0272    1.3905    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9453    0.7945    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3545    0.8337    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511    1.5197    2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3936    0.2213    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7601    0.2674    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2844    1.1545    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6145    1.1259    2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4659    0.1647    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8600    0.0730    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2505    0.9451    2.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7244   -0.8736    1.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9431   -0.7534    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6376   -0.7170    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3928    0.1299   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2472   -0.4721   -1.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256    0.0749   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -0.6140   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276    0.1656   -2.8533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3213    0.4215   -3.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -0.4236   -3.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    1.6399    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.1500    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -3.3508    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -3.8878    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -2.4021    3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.1869    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    1.8776    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.9222    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -2.1756    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -1.3803   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289   -1.2699    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4911   -0.7137    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5456    0.0521    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3596   -0.3366    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5455    0.0762    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5750    2.1193   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    1.6807   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0847    0.2963   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -0.2476   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.7133    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -2.1087    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -1.2745    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386   -0.3006   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0109    1.8168    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4192    1.9167    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2138   -0.3254   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7191    1.9754    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0031    1.8559    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5788   -1.0543    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6247   -1.5212    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2396   -1.4325   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944   -1.0056   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184    1.1784   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752    1.0016   -4.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712   -0.5401   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0229    1.0612   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183   -0.5863   -4.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.2535   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -1.3759   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    2.6853    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.7823    0.1916 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
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 49 53  1  0
 53 54  2  0
 42 55  1  0
 55 56  1  0
 55 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 35 62  1  0
 62 63  2  0
 28 11  1  0
 63 32  1  0
 26 18  1  0
 57 39  1  0
 54 46  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  1
  5 68  1  0
  5 69  1  0
  7 70  1  6
  8 71  1  0
 12 72  1  0
 13 73  1  0
 15 74  1  0
 19 75  1  0
 20 76  1  0
 25 77  1  0
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 27 79  1  0
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 33 82  1  0
 34 83  1  0
 38 84  1  0
 40 85  1  0
 41 86  1  0
 45 87  1  0
 47 88  1  0
 48 89  1  0
 52 90  1  0
 53 91  1  0
 54 92  1  0
 56 93  1  0
 59 94  1  1
 60 95  1  0
 60 96  1  0
 60 97  1  0
 61 98  1  0
 61 99  1  0
 61100  1  0
 62101  1  0
 63102  1  0
M  CHG  2  22   1  24  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-((4-((4-(((2S,3R)-4-Amino-3-methoxy-2-((4-((4-nitrobenzoyl)amino)benzoyl)amino)-4-oxobutanoyl)amino)benzoyl)amino)-2-hydroxy-3-propan-2-yloxybenzoyl)amino)benzoic acid	MeSH
4-(2-Hydroxy-4-{4-[(2S,3R)-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(C-hydroxycarbonimidoyl)-3-methoxypropanamido]benzamido}-3-(propan-2-yloxy)benzamido)benzoate	Generator

Chemical Formula

C₄₃H₃₉N₇O₁₃

Average Mass

861.8210 Da

Monoisotopic Mass

861.26058 Da

IUPAC Name

({4-[(4-{[(2R)-2-carbamoyl-1-{[4-({4-[(4-carboxyphenyl)carbamoyl]-3-hydroxy-2-(propan-2-yloxy)phenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenyl}nitro)-lambda1-oxidanyl

Traditional Name

{4-[(4-{[(2R)-2-carbamoyl-1-{[4-({4-[(4-carboxyphenyl)carbamoyl]-3-hydroxy-2-isopropoxyphenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenylnitro}-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](NC(=O)C1=CC=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)NC1=CC=C(C=C1)C(=O)NC1=C(OC(C)C)C(O)=C(C=C1)C(=O)NC1=CC=C(C=C1)C(O)=O)C(N)=O

InChI Identifier

InChI=1S/C43H39N7O13/c1-22(2)63-35-32(21-20-31(34(35)51)41(56)46-28-16-8-26(9-17-28)43(58)59)48-39(54)23-4-14-29(15-5-23)47-42(57)33(36(62-3)37(44)52)49-40(55)24-6-12-27(13-7-24)45-38(53)25-10-18-30(19-11-25)50(60)61/h4-22,33,36,51H,1-3H3,(H2,44,52)(H,45,53)(H,46,56)(H,47,57)(H,48,54)(H,49,55)(H,58,59)/t33-,36+/m0/s1

InChI Key

NGSYXDCEERWVTK-MSEJLTFDSA-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
Myxococcus	NPAtlas	28730677

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	3.74	ALOGPS
logP	4.19	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	307.72 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	230.62 m³·mol⁻¹	ChemAxon
Polarizability	91.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028528

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684631

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cystobactamid 861-2 (NP0016805)

MOL for NP0016805 (Cystobactamid 861-2)

3D MOL for NP0016805 (Cystobactamid 861-2)

3D SDF for NP0016805 (Cystobactamid 861-2)

3D-SDF for NP0016805 (Cystobactamid 861-2)

PDB for NP0016805 (Cystobactamid 861-2)

3D PDB for NP0016805 (Cystobactamid 861-2)

SMILES for NP0016805 (Cystobactamid 861-2)

INCHI for NP0016805 (Cystobactamid 861-2)

Structure for NP0016805 (Cystobactamid 861-2)

3D Structure for NP0016805 (Cystobactamid 861-2)