NP-MRD: Showing NP-Card for Ahpatinin Ac (NP0012973)

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Record Information

Version

1.0

Created at

2021-01-05 22:29:23 UTC

Updated at

2021-07-15 17:13:13 UTC

NP-MRD ID

NP0012973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ahpatinin Ac

Provided By

NPAtlas

Description

Ahpatinin Ac is found in Streptomyces sp. It was first documented in 2014 (PMID: 24960234). Based on a literature review very few articles have been published on CHEMBL3314607.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122013D          

103103  0  0  0  0            999 V2000
   -6.2840    5.0015    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646    3.6819    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    3.5052    3.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372    2.5885    0.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090    1.2649    1.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0871    0.4323    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    1.0250    1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -0.9523    1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012122013D          

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 35 36  2  0  0  0  0
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 40 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 36 31  1  0  0  0  0
  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
  5 53  1  1  0  0  0
  8 54  1  0  0  0  0
  9 55  1  1  0  0  0
 12 56  1  0  0  0  0
 13 57  1  6  0  0  0
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 15 60  1  6  0  0  0
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 47100  1  0  0  0  0
 48101  1  0  0  0  0
 48102  1  0  0  0  0
 48103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])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])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)/t21-,24-,25-,26-,27-,30-,31-/m0/s1

> <INCHI_KEY>
MANPMNTVYKVAEV-DZBYZWQYSA-N

> <FORMULA>
C34H55N5O9

> <MOLECULAR_WEIGHT>
677.84

> <EXACT_MASS>
677.399978371

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.10930463082977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-4-[(2S)-2-[(3S,4S)-4-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-methylbutanamido]-3-hydroxy-6-methylheptanamido]propanamido]-3-hydroxy-5-phenylpentanoic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.6884634189999994

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.19821324484826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.247986596578365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0795567782112707

> <JCHEM_POLAR_SURFACE_AREA>
223.26

> <JCHEM_REFRACTIVITY>
176.5881000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-[(2S)-2-[(3S,4S)-4-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-methylbutanamido]-3-hydroxy-6-methylheptanamido]propanamido]-3-hydroxy-5-phenylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103103  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  5  6  1  0
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 47 99  1  0
 47100  1  0
 48101  1  0
 48102  1  0
 48103  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      -6.284   5.002   1.284  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.665   3.682   1.812  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.752   3.505   3.062  0.00  0.00           O+0
HETATM    4  N   UNK     0      -6.937   2.588   0.960  0.00  0.00           N+0
HETATM    5  C   UNK     0      -7.309   1.265   1.467  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.087   0.432   1.458  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.000   1.025   1.744  0.00  0.00           O+0
HETATM    8  N   UNK     0      -6.011  -0.952   1.160  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.719  -1.642   1.198  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.123  -1.790  -0.166  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.886  -2.083  -1.110  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.759  -1.612  -0.420  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.134  -1.775  -1.753  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.378  -0.561  -2.558  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.964  -0.338  -3.920  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.534   1.101  -4.244  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.558  -0.249  -4.342  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.725  -2.224  -1.588  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.039  -2.487  -2.751  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.109  -1.207  -0.819  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.514  -1.761  -0.739  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.751  -2.967  -0.950  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.571  -0.881  -0.420  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.966  -1.210  -0.278  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.665  -1.150  -1.652  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.645  -0.231   0.560  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.976   0.712   1.074  0.00  0.00           O+0
HETATM   28  N   UNK     0       6.022  -0.285   0.823  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.637   0.710   1.655  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.630   0.299   2.645  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.859  -0.356   2.236  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.024   0.376   2.017  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.215  -0.191   1.655  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.231  -1.572   1.507  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.094  -2.317   1.719  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.899  -1.735   2.082  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.074   1.914   0.841  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.727   2.799   1.654  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.765   1.614  -0.428  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.135   2.927  -1.068  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.995   3.962  -0.461  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.637   2.918  -2.382  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.910  -3.050   1.720  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.864  -3.836   0.831  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.407  -3.098   3.138  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.479   0.698   0.757  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.651   1.641   0.928  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.240   0.531  -0.730  0.00  0.00           C+0
HETATM   49  H   UNK     0      -5.207   4.994   1.052  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.821   5.152   0.325  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.515   5.849   1.977  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.858   2.752  -0.084  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.593   1.450   2.540  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.909  -1.411   0.923  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.049  -1.013   1.817  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.131  -1.348   0.347  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.729  -2.574  -2.233  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.020   0.308  -1.918  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.508  -0.396  -2.513  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.533  -0.959  -4.684  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.987   1.538  -5.074  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.309   1.716  -3.343  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.626   1.042  -4.335  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.487   0.608  -5.114  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.122   0.116  -3.552  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.149  -1.091  -4.943  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.650  -3.169  -0.982  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.451  -3.252  -3.255  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.198  -1.139   0.254  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.154  -0.234  -1.302  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.316   0.141  -0.265  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.080  -2.254   0.034  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.680  -1.593  -1.476  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.147  -1.801  -2.379  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.808  -0.115  -1.990  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.599  -1.040   0.420  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.763   1.166   2.279  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.908   1.238   3.240  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.140  -0.332   3.470  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.036   1.472   2.129  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.094   0.422   1.496  0.00  0.00           H+0
HETATM   82  H   UNK     0      12.162  -2.043   1.221  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.144  -3.395   1.595  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.034  -2.356   2.240  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.063   2.439   0.564  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.135   3.211   2.315  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.102   1.056  -1.161  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.671   1.020  -0.359  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.947   2.833  -3.140  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.929  -3.570   1.662  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.422  -3.184   0.150  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.316  -4.656   0.307  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.582  -4.394   1.508  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.298  -2.446   3.225  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.782  -4.150   3.301  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.611  -2.828   3.874  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.790  -0.272   1.215  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.477   1.201   1.529  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.099   1.911  -0.055  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.300   2.620   1.347  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.416   1.471  -1.282  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.907  -0.239  -1.187  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.177   0.259  -0.945  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   52                                                  
CONECT    5    4    6   46   53                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   54                                                  
CONECT    9    8   10   43   55                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   56                                                  
CONECT   13   12   14   18   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   17   60                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   64   65   66                                             
CONECT   18   13   19   20   67                                             
CONECT   19   18   68                                                       
CONECT   20   18   21   69   70                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   71                                                  
CONECT   24   23   25   26   72                                             
CONECT   25   24   73   74   75                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   76                                                  
CONECT   29   28   30   37   77                                             
CONECT   30   29   31   78   79                                             
CONECT   31   30   32   36                                                  
CONECT   32   31   33   80                                                  
CONECT   33   32   34   81                                                  
CONECT   34   33   35   82                                                  
CONECT   35   34   36   83                                                  
CONECT   36   35   31   84                                                  
CONECT   37   29   38   39   85                                             
CONECT   38   37   86                                                       
CONECT   39   37   40   87   88                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   89                                                       
CONECT   43    9   44   45   90                                             
CONECT   44   43   91   92   93                                             
CONECT   45   43   94   95   96                                             
CONECT   46    5   47   48   97                                             
CONECT   47   46   98   99  100                                             
CONECT   48   46  101  102  103                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  206    0
END

RDKit          3D

103103  0  0  0  0  0  0  0  0999 V2000
   -6.2840    5.0015    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646    3.6819    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    3.5052    3.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372    2.5885    0.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090    1.2649    1.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0871    0.4323    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    1.0250    1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -0.9523    1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -1.6415    1.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1231   -1.7900   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -2.0832   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -1.6122   -0.4198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -1.7754   -1.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3782   -0.5607   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -0.3376   -3.9195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5335    1.1012   -4.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -0.2489   -4.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -2.2239   -1.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0394   -2.4869   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -1.2071   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -1.7612   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -2.9668   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.8809   -0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -1.2100   -0.2782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6653   -1.1497   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.2311    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.7117    1.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -0.2847    0.8228 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    0.7100    1.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6295    0.2989    2.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588   -0.3562    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244    0.3755    2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2150   -0.1913    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313   -1.5718    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0936   -2.3171    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -1.7346    2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745    1.9135    0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    2.7992    1.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    1.6140   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    2.9272   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950    3.9618   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    2.9185   -2.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -3.0502    1.7205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8640   -3.8362    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070   -3.0981    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792    0.6981    0.7574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6506    1.6406    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2401    0.5311   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    4.9935    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214    5.1525    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    5.8494    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583    2.7522   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5925    1.4496    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9093   -1.4114    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -1.0129    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -1.3483    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287   -2.5735   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    0.3079   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -0.3961   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.9586   -4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.5380   -5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6111   -2.8281    3.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7900   -0.2718    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1766    0.2592   -0.9452 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

Value	Source
(3S,4S)-4-{[(2S)-2-{[(3S,4S)-1,3-dihydroxy-4-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-5-phenylpentanoate	Generator

Chemical Formula

C₃₄H₅₅N₅O₉

Average Mass

677.8400 Da

Monoisotopic Mass

677.39998 Da

IUPAC Name

(3S,4S)-4-[(2S)-2-[(3S,4S)-4-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-methylbutanamido]-3-hydroxy-6-methylheptanamido]propanamido]-3-hydroxy-5-phenylpentanoic acid

Traditional Name

(3S,4S)-4-[(2S)-2-[(3S,4S)-4-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-methylbutanamido]-3-hydroxy-6-methylheptanamido]propanamido]-3-hydroxy-5-phenylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(O)=O

InChI Identifier

InChI=1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)/t21-,24-,25-,26-,27-,30-,31-/m0/s1

InChI Key

MANPMNTVYKVAEV-DZBYZWQYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	24960234

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	0.97	ALOGPS
logP	0.69	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.26 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	176.59 m³·mol⁻¹	ChemAxon
Polarizability	74.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012539

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32674789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118707670

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun Y, Takada K, Nogi Y, Okada S, Matsunaga S: Lower homologues of ahpatinin, aspartic protease inhibitors, from a marine Streptomyces sp. J Nat Prod. 2014 Jul 25;77(7):1749-52. doi: 10.1021/np500337m. Epub 2014 Jun 24. [PubMed:24960234 ]

Showing NP-Card for Ahpatinin Ac (NP0012973)

MOL for NP0012973 (Ahpatinin Ac)

3D MOL for NP0012973 (Ahpatinin Ac)

3D SDF for NP0012973 (Ahpatinin Ac)

3D-SDF for NP0012973 (Ahpatinin Ac)

PDB for NP0012973 (Ahpatinin Ac)

3D PDB for NP0012973 (Ahpatinin Ac)

SMILES for NP0012973 (Ahpatinin Ac)

INCHI for NP0012973 (Ahpatinin Ac)

Structure for NP0012973 (Ahpatinin Ac)

3D Structure for NP0012973 (Ahpatinin Ac)