NP-MRD: Showing NP-Card for Lyngbyapeptin D (NP0009408)

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Record Information

Version

2.0

Created at

2020-12-09 06:47:59 UTC

Updated at

2021-07-15 17:03:10 UTC

NP-MRD ID

NP0009408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lyngbyapeptin D

Provided By

NPAtlas

Description

Lyngbyapeptin D is found in Lyngbya. Lyngbyapeptin D was first documented in 2010 (PMID: 20704304). Based on a literature review very few articles have been published on Lyngbyapeptin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

101103  0  0  0  0            999 V2000
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   -2.8966    1.3835    6.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6859   -0.8039    5.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    1.2527    4.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012120323D          

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  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
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  9 56  1  0  0  0  0
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  9 58  1  0  0  0  0
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 48100  1  0  0  0  0
 48101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC([H])=C([H])S1)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])=C(/OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N5O6S/c1-23(2)20-29(35(44)40(8)32(24(3)4)36(45)41-18-11-12-28(41)33-37-17-19-48-33)39(7)34(43)30(38(6)31(42)21-25(5)46-9)22-26-13-15-27(47-10)16-14-26/h13-17,19,21,23-24,28-30,32H,11-12,18,20,22H2,1-10H3/b25-21+/t28-,29-,30-,32-/m0/s1

> <INCHI_KEY>
VAZIRJJDQHGFJU-YMGIVACDSA-N

> <FORMULA>
C36H53N5O6S

> <MOLECULAR_WEIGHT>
683.91

> <EXACT_MASS>
683.371655621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.51379810891258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2E)-3-methoxy-N-methylbut-2-enamido]-3-(4-methoxyphenyl)-N-methylpropanamido]-N,4-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]pentanamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.5440288939999967

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.893810305757267

> <JCHEM_PKA_STRONGEST_BASIC>
2.1186795330698387

> <JCHEM_POLAR_SURFACE_AREA>
112.59

> <JCHEM_REFRACTIVITY>
188.223

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2E)-3-methoxy-N-methylbut-2-enamido]-3-(4-methoxyphenyl)-N-methylpropanamido]-N,4-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
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 10 59  1  1
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 19 68  1  0
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 24 72  1  6
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 27 78  1  0
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 33 85  1  6
 37 86  1  0
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 39 90  1  0
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 43 93  1  0
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 46 95  1  1
 47 96  1  0
 47 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 48101  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      -1.656   1.803   7.160  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.897   1.383   6.595  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.873   0.657   5.385  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.686  -0.804   5.453  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.010   1.253   4.231  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.986   0.512   2.983  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.830  -0.733   2.990  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.136   1.170   1.744  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.312   2.593   1.671  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.138   0.346   0.510  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.488   0.538  -0.055  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.866  -0.127  -1.282  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.338  -1.435  -1.311  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.715  -1.970  -2.520  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.653  -1.284  -3.703  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.022  -1.787  -4.932  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.513  -3.067  -5.172  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.182   0.015  -3.652  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.790   0.603  -2.469  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.970   0.711  -0.288  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.416   1.830   0.014  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.365   0.005  -1.329  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.980  -1.254  -1.767  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.117   0.376  -1.987  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.185   1.726  -2.615  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.256   1.804  -3.703  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.275   3.205  -4.276  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.905   0.793  -4.779  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.055   0.279  -1.057  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.783   0.513   0.153  0.00  0.00           O+0
HETATM   31  N   UNK     0       2.353  -0.048  -1.467  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.524  -0.371  -2.905  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.546  -0.107  -0.676  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.466  -1.113   0.419  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.298  -1.474   0.763  0.00  0.00           O+0
HETATM   36  N   UNK     0       4.603  -1.653   1.056  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.997  -1.448   0.814  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.518  -2.876   0.750  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.532  -3.646   1.608  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.576  -2.591   2.159  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.340  -1.944   3.299  0.00  0.00           C+0
HETATM   42  N   UNK     0       5.289  -0.715   3.769  0.00  0.00           N+0
HETATM   43  C   UNK     0       6.057  -0.366   4.766  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.894  -1.329   5.279  0.00  0.00           C+0
HETATM   45  S   UNK     0       6.521  -2.671   4.295  0.00  0.00           S+0
HETATM   46  C   UNK     0       4.083   1.225  -0.223  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.181   2.055   0.628  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.595   2.052  -1.383  0.00  0.00           C+0
HETATM   49  H   UNK     0      -1.791   2.351   8.090  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.060   0.878   7.374  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.147   2.463   6.412  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.703  -1.092   4.976  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.537  -1.395   5.100  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.541  -1.136   6.529  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.145   2.318   4.205  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.317   2.806   2.151  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.320   2.964   0.624  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.527   3.153   2.215  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.036  -0.720   0.894  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.700   1.640  -0.062  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.218   0.165   0.739  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.378  -1.956  -0.370  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.085  -2.990  -2.556  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.201  -3.143  -6.035  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.708  -3.824  -5.274  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.110  -3.384  -4.274  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.115   0.592  -4.552  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.430   1.631  -2.447  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.504  -1.763  -0.952  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.132  -1.962  -2.035  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.540  -1.150  -2.711  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.118  -0.357  -2.795  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.351   2.540  -1.865  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.752   2.016  -3.124  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.228   1.585  -3.273  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.763   3.157  -5.267  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.325   3.510  -4.506  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.725   3.922  -3.665  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.095   1.199  -5.798  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.134   0.464  -4.649  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.567  -0.082  -4.664  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.454   0.536  -3.499  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.847  -1.199  -3.174  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.557  -0.833  -3.064  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.376  -0.461  -1.397  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.245  -0.890  -0.111  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.542  -0.951   1.639  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.532  -2.964   1.167  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.433  -3.189  -0.313  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.941  -4.385   1.055  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.058  -4.110   2.476  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.606  -2.962   2.443  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.025   0.677   5.168  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.606  -1.207   6.119  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.002   1.034   0.413  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.425   2.636   0.096  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.832   1.529   1.542  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.868   2.863   1.068  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.845   2.792  -1.725  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.486   2.647  -1.065  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.963   1.403  -2.214  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3   52   53   54                                             
CONECT    5    3    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   56   57   58                                             
CONECT   10    8   11   20   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   63                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   64   65   66                                             
CONECT   18   15   19   67                                                  
CONECT   19   18   12   68                                                  
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   69   70   71                                             
CONECT   24   22   25   29   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   25   27   28   75                                             
CONECT   27   26   76   77   78                                             
CONECT   28   26   79   80   81                                             
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   82   83   84                                             
CONECT   33   31   34   46   85                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   86   87                                             
CONECT   38   37   39   88   89                                             
CONECT   39   38   40   90   91                                             
CONECT   40   39   41   36   92                                             
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   93                                                  
CONECT   44   43   45   94                                                  
CONECT   45   44   41                                                       
CONECT   46   33   47   48   95                                             
CONECT   47   46   96   97   98                                             
CONECT   48   46   99  100  101                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  206    0
END

RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
   -1.6559    1.8030    7.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    1.3835    6.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    0.6567    5.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.8039    5.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    1.2527    4.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    0.5117    2.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -0.7333    2.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    1.1699    1.7445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    2.5934    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    0.3456    0.5103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4882    0.5378   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664   -0.1266   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -1.4354   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -1.9705   -2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -1.2843   -3.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -1.7870   -4.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -3.0670   -5.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.0153   -3.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    0.6030   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697    0.7108   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    1.8302    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.0054   -1.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -1.2538   -1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.3761   -1.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1845    1.7265   -2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    1.8044   -3.7031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2752    3.2046   -4.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    0.7925   -4.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    0.2786   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.5129    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -0.0477   -1.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.3709   -2.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -0.1073   -0.6761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4660   -1.1125    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.4739    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -1.6533    1.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -1.4475    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -2.8758    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -3.6458    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -2.5910    2.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3397   -1.9445    3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -0.7145    3.7687 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -0.3662    4.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -1.3291    5.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5209   -2.6707    4.2949 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    1.2249   -0.2233 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1807    2.0552    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    2.0523   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    2.3513    8.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    0.8778    7.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    2.4627    6.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -1.0923    4.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -1.3950    5.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -1.1362    6.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    2.3185    4.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168    2.8060    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    2.9644    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    3.1528    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.7202    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    1.6403   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    0.1645    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776   -1.9559   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -2.9898   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2012   -3.1429   -6.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -3.8241   -5.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096   -3.3836   -4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1151    0.5924   -4.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    1.6312   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.7628   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.9624   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6063   -1.2069    6.1194 H   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

Not Available

Chemical Formula

C₃₆H₅₃N₅O₆S

Average Mass

683.9100 Da

Monoisotopic Mass

683.37166 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2E)-3-methoxy-N-methylbut-2-enamido]-3-(4-methoxyphenyl)-N-methylpropanamido]-N,4-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]pentanamide

Traditional Name

(2S)-2-[(2S)-2-[(2E)-3-methoxy-N-methylbut-2-enamido]-3-(4-methoxyphenyl)-N-methylpropanamido]-N,4-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]pentanamide

CAS Registry Number

Not Available

SMILES

CO\C(C)=C\C(=O)N(C)[C@@H](CC1=CC=C(OC)C=C1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=CS1

InChI Identifier

InChI=1S/C36H53N5O6S/c1-23(2)20-29(35(44)40(8)32(24(3)4)36(45)41-18-11-12-28(41)33-37-17-19-48-33)39(7)34(43)30(38(6)31(42)21-25(5)46-9)22-26-13-15-27(47-10)16-14-26/h13-17,19,21,23-24,28-30,32H,11-12,18,20,22H2,1-10H3/b25-21+/t28-,29-,30-,32-/m0/s1

InChI Key

VAZIRJJDQHGFJU-YMGIVACDSA-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
Lyngbya	NPAtlas	20704304

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.14	ALOGPS
logP	3.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	17.89	ChemAxon
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	112.59 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	188.22 m³·mol⁻¹	ChemAxon
Polarizability	75.51 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

NPA010068

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46939791

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matthew S, Salvador LA, Schupp PJ, Paul VJ, Luesch H: Cytotoxic halogenated macrolides and modified peptides from the apratoxin-producing marine cyanobacterium Lyngbya bouillonii from Guam. J Nat Prod. 2010 Sep 24;73(9):1544-52. doi: 10.1021/np1004032. [PubMed:20704304 ]

Showing NP-Card for Lyngbyapeptin D (NP0009408)

MOL for NP0009408 (Lyngbyapeptin D)

3D MOL for NP0009408 (Lyngbyapeptin D)

3D SDF for NP0009408 (Lyngbyapeptin D)

3D-SDF for NP0009408 (Lyngbyapeptin D)

PDB for NP0009408 (Lyngbyapeptin D)

3D PDB for NP0009408 (Lyngbyapeptin D)

SMILES for NP0009408 (Lyngbyapeptin D)

INCHI for NP0009408 (Lyngbyapeptin D)

Structure for NP0009408 (Lyngbyapeptin D)

3D Structure for NP0009408 (Lyngbyapeptin D)