NP-MRD: Showing NP-Card for Nocobactin NA 10152A (NP0021417)

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Record Information

Version

2.0

Created at

2021-01-06 06:40:06 UTC

Updated at

2021-07-15 17:36:18 UTC

NP-MRD ID

NP0021417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocobactin NA 10152A

Provided By

NPAtlas

Description

Nocobactin NA 10152A is found in Nocardia asteroides. Based on a literature review very few articles have been published on Nocobactin NA 10152A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

104106  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107593D          

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M  END
> <DATABASE_ID>
NP0021417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C1=C(OC(=N1)C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])[H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-30(23(2)32(44)37-27-17-12-15-22-41(49)35(27)46)51-36(47)28(18-13-14-21-40(48)25(4)42)38-33(45)31-24(3)50-34(39-31)26-16-10-11-19-29(26)43/h10-11,16,19,23,27-28,30,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,45)/t23-,27-,28+,30+/m1/s1

> <INCHI_KEY>
YOKHMQIESLOQMH-WAXSWYNISA-N

> <FORMULA>
C36H53N5O10

> <MOLECULAR_WEIGHT>
715.845

> <EXACT_MASS>
715.379242927

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.73748100870206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylnonan-2-yl (2S)-6-(N-hydroxyacetamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.9629899029999986

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.407252224147847

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.915640337493383

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3234333541474848

> <JCHEM_POLAR_SURFACE_AREA>
211.83999999999997

> <JCHEM_REFRACTIVITY>
196.95150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylnonan-2-yl (2S)-6-(N-hydroxyacetamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
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 37 89  1  0
 38 90  1  1
 39 91  1  0
 39 92  1  0
 39 93  1  0
 42 94  1  0
 43 95  1  1
 44 96  1  0
 44 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
 49104  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.404  -5.062  -3.140  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.494  -4.121  -2.356  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.481  -2.750  -2.965  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.604  -1.810  -2.195  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.199  -2.292  -2.180  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.269  -1.358  -1.419  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.698  -1.218   0.027  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.683  -0.284   0.670  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.425  -0.861   0.553  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.665  -0.313  -0.115  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.475   0.816  -0.632  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.899  -1.097  -0.150  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310  -1.825   1.065  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.562  -1.041   2.295  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.987  -1.974   3.409  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.239  -2.736   3.129  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.545  -3.579   4.277  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.312  -3.069   5.256  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.039  -4.888   4.337  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.377  -5.727   5.527  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.327  -5.322   3.409  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.950  -0.365  -0.764  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.253   0.981  -0.438  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.643   1.667   0.417  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.356   1.642  -1.132  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.090   1.132  -2.111  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.040   2.028  -2.505  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.989   1.770  -3.546  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.933   2.711  -3.866  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.845   2.468  -4.868  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.796   1.263  -5.546  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.847   0.307  -5.229  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.960   0.582  -4.231  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.005  -0.412  -3.930  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.854   3.075  -1.743  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.853   2.894  -0.900  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.357   3.853   0.108  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.058   0.025   2.101  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.025   0.968   2.664  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.378   0.733   2.134  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.356   0.239   2.771  0.00  0.00           O+0
HETATM   42  N   UNK     0      -3.550   1.962   1.453  0.00  0.00           N+0
HETATM   43  C   UNK     0      -4.825   2.638   1.479  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.400   2.708   0.073  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.741   3.365   0.032  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.718   4.826  -0.270  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.440   5.518   0.186  0.00  0.00           C+0
HETATM   48  N   UNK     0      -5.217   5.220   1.587  0.00  0.00           N+0
HETATM   49  O   UNK     0      -5.441   6.236   2.450  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.792   3.970   2.111  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.321   4.038   3.299  0.00  0.00           O+0
HETATM   52  H   UNK     0      -7.142  -5.498  -2.441  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.872  -4.463  -3.946  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.819  -5.865  -3.659  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.477  -4.568  -2.414  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.778  -4.046  -1.294  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.521  -2.365  -3.075  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.079  -2.871  -4.001  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.664  -0.825  -2.724  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.028  -1.721  -1.171  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.115  -3.325  -1.777  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.829  -2.318  -3.224  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.254  -1.795  -1.485  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.315  -0.375  -1.899  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.805  -2.174   0.558  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.698  -0.714   0.013  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.705   0.670   0.127  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.632  -1.936  -0.914  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.301  -2.313   0.798  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.655  -2.696   1.287  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.390  -0.299   2.174  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.690  -0.454   2.650  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.089  -1.446   4.376  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.162  -2.716   3.539  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.123  -2.088   2.969  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.133  -3.379   2.209  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.048  -3.680   5.521  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.485  -5.628   5.657  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.155  -6.770   5.295  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.832  -5.314   6.390  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.562  -0.816  -1.510  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.018   3.672  -3.369  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.618   3.152  -5.181  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.496   1.038  -6.337  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.794  -0.652  -5.752  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.967  -1.279  -4.416  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.326   4.202  -0.152  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.032   4.740   0.124  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.311   3.381   1.118  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.159  -0.894   2.736  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.411   2.027   2.565  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.099   0.964   2.019  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.706   0.737   3.690  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.715   2.348   0.939  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.521   2.022   2.087  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.648   3.151  -0.611  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.522   1.650  -0.272  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.353   2.855  -0.761  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.237   3.173   1.005  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.929   5.056  -1.333  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.549   5.319   0.314  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.508   6.607   0.068  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.572   5.176  -0.399  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.780   5.811   3.298  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   38   67                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   22   68                                             
CONECT   13   12   14   69   70                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   16   73   74                                             
CONECT   16   15   17   75   76                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   77                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   78   79   80                                             
CONECT   21   19                                                            
CONECT   22   12   23   81                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   82                                                  
CONECT   30   29   31   83                                                  
CONECT   31   30   32   84                                                  
CONECT   32   31   33   85                                                  
CONECT   33   32   34   28                                                  
CONECT   34   33   86                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   25                                                  
CONECT   37   36   87   88   89                                             
CONECT   38    8   39   40   90                                             
CONECT   39   38   91   92   93                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   94                                                  
CONECT   43   42   44   50   95                                             
CONECT   44   43   45   96   97                                             
CONECT   45   44   46   98   99                                             
CONECT   46   45   47  100  101                                             
CONECT   47   46   48  102  103                                             
CONECT   48   47   49   50                                                  
CONECT   49   48  104                                                       
CONECT   50   48   51   43                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   18                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   49                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  212    0
END

RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -6.4035   -5.0618   -3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944   -4.1211   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806   -2.7503   -2.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.8099   -2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -2.2923   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -1.3582   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -1.2175    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.2843    0.6698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4251   -0.8609    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -0.3131   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.8157   -0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -1.0971   -0.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3103   -1.8251    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -1.0413    2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -1.9744    3.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -2.7357    3.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -3.5795    4.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -3.0689    5.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -4.8877    4.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -5.7270    5.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -5.3221    3.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -0.3646   -0.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.9805   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.6666    0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    1.6420   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    1.1323   -2.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    2.0281   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    1.7701   -3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327    2.7110   -3.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    2.4680   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960    1.2627   -5.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473    0.3068   -5.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    0.5818   -4.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -0.4124   -3.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    3.0746   -1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    2.8940   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    3.8531    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.0250    2.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0252    0.9684    2.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.7329    2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    0.2388    2.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    1.9625    1.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    2.6375    1.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4002    2.7075    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    3.3652    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176    4.8258   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396    5.5181    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    5.2196    1.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    6.2361    2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    3.9699    2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    4.0378    3.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S)-N-[(3R)-1-Hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyldecanimidate	Generator

Chemical Formula

C₃₆H₅₃N₅O₁₀

Average Mass

715.8450 Da

Monoisotopic Mass

715.37924 Da

IUPAC Name

(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylnonan-2-yl (2S)-6-(N-hydroxyacetamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

Traditional Name

(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylnonan-2-yl (2S)-6-(N-hydroxyacetamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H](OC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)C1=C(C)OC(=N1)C1=CC=CC=C1O)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-30(23(2)32(44)37-27-17-12-15-22-41(49)35(27)46)51-36(47)28(18-13-14-21-40(48)25(4)42)38-33(45)31-24(3)50-34(39-31)26-16-10-11-19-29(26)43/h10-11,16,19,23,27-28,30,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,45)/t23-,27-,28+,30+/m1/s1

InChI Key

YOKHMQIESLOQMH-WAXSWYNISA-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
Nocardia asteroides	NPAtlas	4614794

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	3.9	ALOGPS
logP	3.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.84 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	196.95 m³·mol⁻¹	ChemAxon
Polarizability	78.74 Å³	ChemAxon
Number of Rings	3	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

NPA024865

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

145720666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nocobactin NA 10152A (NP0021417)

MOL for NP0021417 (Nocobactin NA 10152A)

3D MOL for NP0021417 (Nocobactin NA 10152A)

3D SDF for NP0021417 (Nocobactin NA 10152A)

3D-SDF for NP0021417 (Nocobactin NA 10152A)

PDB for NP0021417 (Nocobactin NA 10152A)

3D PDB for NP0021417 (Nocobactin NA 10152A)

SMILES for NP0021417 (Nocobactin NA 10152A)

INCHI for NP0021417 (Nocobactin NA 10152A)

Structure for NP0021417 (Nocobactin NA 10152A)

3D Structure for NP0021417 (Nocobactin NA 10152A)