NP-MRD: Showing NP-Card for TMC-96 (NP0003172)

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Record Information

Version

2.0

Created at

2020-12-09 00:31:29 UTC

Updated at

2021-07-15 16:45:42 UTC

NP-MRD ID

NP0003172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TMC-96

Provided By

NPAtlas

Description

SCHEMBL12826848 belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. TMC-96 is found in Saccharothrix. TMC-96 was first documented in 1999 (PMID: 10695669). Based on a literature review very few articles have been published on SCHEMBL12826848.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117453D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117453D          

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    4.3720    1.4474   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    1.5840    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.2204    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -1.7342    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8159    0.9751   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.9506   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6531   -0.4731    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1668   -0.8132   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.1666   -4.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.1654   -5.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -1.5452    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    1.0172    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    0.3223    4.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.1165    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -2.2196    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 19  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  6  0  0  0
 11 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  6  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  6  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(OC1([H])[H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O6/c1-10(2)6-13(16(24)18(8-21)9-26-18)19-17(25)15(12(5)22)20-14(23)7-11(3)4/h10-13,15,21-22H,6-9H2,1-5H3,(H,19,25)(H,20,23)/t12-,13+,15-,18-/m0/s1

> <INCHI_KEY>
CEWYDURMTVVVNH-CJILZHRVSA-N

> <FORMULA>
C18H32N2O6

> <MOLECULAR_WEIGHT>
372.462

> <EXACT_MASS>
372.226036758

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.254514115502175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-hydroxy-N-[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-2-(3-methylbutanamido)butanamide

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.3413063576666667

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.833490712981423

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197795378104878

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4073435611209537

> <JCHEM_POLAR_SURFACE_AREA>
128.26000000000002

> <JCHEM_REFRACTIVITY>
94.6889

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-hydroxy-N-[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-2-(3-methylbutanamido)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
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   -2.5782   -0.0519   -4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    0.9625   -3.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -0.8269    2.4368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8748    0.4941    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -1.3315    2.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -0.2589   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -1.6236   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -0.3624   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    1.1610   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    0.1102    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606   -0.6363    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -1.4793    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7660    1.5840    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.2204    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -1.7342    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.7068    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    0.9751   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.9506   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.7273   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.9052    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.1651    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531   -0.4731    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    1.1199    3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972   -0.1389    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6145    1.6803    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    0.6102    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957   -2.0078   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932   -0.8803   -4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -0.8132   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.1666   -4.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.1654   -5.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6135    0.3223    4.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.1165    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -2.2196    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 19 17  1  1
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 23 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  6
 11 38  1  0
 12 39  1  6
 13 40  1  0
 13 41  1  0
 14 42  1  6
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  6
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.985  -0.530  -1.444  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.044   0.311  -0.173  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.671  -0.479   0.917  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.689   0.837   0.170  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.641  -0.170   0.398  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.982  -1.382   0.281  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.354   0.212   0.721  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.233  -0.715   0.932  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.058  -0.240   0.219  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.232   0.908  -0.398  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.226  -0.796   0.065  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.260  -0.146  -0.708  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.591   0.025  -0.142  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.756   0.831   1.115  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.025   0.311   2.278  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.259   0.750   1.448  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.211  -0.577  -2.088  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.189  -1.219  -2.449  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.186  -0.371  -3.171  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.580  -0.900  -3.190  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.579  -0.293  -2.537  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.578  -0.052  -4.530  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.069   0.963  -3.706  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.095  -0.827   2.437  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.875   0.494   3.118  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.313  -1.331   2.962  0.00  0.00           O+0
HETATM   27  H   UNK     0       5.054  -0.259  -2.025  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.917  -1.624  -1.223  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.856  -0.362  -2.105  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.752   1.161  -0.396  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.610   0.110   1.879  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.761  -0.636   0.674  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.199  -1.479   1.010  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.372   1.447  -0.747  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.766   1.584   0.973  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.074   1.220   0.823  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.594  -1.734   0.599  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.437  -1.707   0.509  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.816   0.975  -0.835  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.130  -0.951  -0.099  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.130   0.727  -0.909  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.548   1.905   0.892  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.075  -0.165   2.103  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.653  -0.473   2.804  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.890   1.120   3.073  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.497  -0.139   2.068  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.614   1.680   1.939  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.860   0.610   0.509  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.596  -2.008  -2.978  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.893  -0.880  -4.310  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.167  -0.813  -1.975  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.498  -0.167  -4.656  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.167  -0.165  -5.453  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.333  -1.545   2.775  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.049   1.017   2.626  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.614   0.322   4.181  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.818   1.117   3.169  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.541  -2.220   2.579  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4   30                                             
CONECT    3    2   31   32   33                                             
CONECT    4    2    5   34   35                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   36                                                  
CONECT    8    7    9   24   37                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   38                                                  
CONECT   12   11   13   17   39                                             
CONECT   13   12   14   40   41                                             
CONECT   14   13   15   16   42                                             
CONECT   15   14   43   44   45                                             
CONECT   16   14   46   47   48                                             
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22   23                                             
CONECT   20   19   21   49   50                                             
CONECT   21   20   51                                                       
CONECT   22   19   23   52   53                                             
CONECT   23   22   19                                                       
CONECT   24    8   25   26   54                                             
CONECT   25   24   55   56   57                                             
CONECT   26   24   58                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

RDKit          3D

58 58  0  0  0  0  0  0  0  0999 V2000
    5.9846   -0.5298   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    0.3112   -0.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6706   -0.4792    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.8365    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.1703    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -1.3819    0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.2121    0.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.7145    0.9318 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0583   -0.2404    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.9075   -0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -0.7964    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -0.1458   -0.7082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5908    0.0248   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    0.8307    1.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0252    0.3106    2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.7504    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -0.5773   -2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -1.2188   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -0.3712   -3.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5804   -0.9001   -3.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -0.2931   -2.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -0.0519   -4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    0.9625   -3.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -0.8269    2.4368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8748    0.4941    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -1.3315    2.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -0.2589   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -1.6236   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   -0.3624   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    1.1610   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    0.1102    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606   -0.6363    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -1.4793    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    1.4474   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    1.5840    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.2204    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -1.7342    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.7068    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    0.9751   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.9506   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.7273   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.9052    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.1651    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531   -0.4731    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    1.1199    3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972   -0.1389    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6145    1.6803    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    0.6102    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957   -2.0078   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932   -0.8803   -4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -0.8132   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.1666   -4.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.1654   -5.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -1.5452    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    1.0172    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    0.3223    4.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.1165    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -2.2196    2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 19 17  1  1
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 23 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  6
 11 38  1  0
 12 39  1  6
 13 40  1  0
 13 41  1  0
 14 42  1  6
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  6
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
TMC 96	MeSH
(2S)-3-Hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidate	Generator

Chemical Formula

C₁₈H₃₂N₂O₆

Average Mass

372.4620 Da

Monoisotopic Mass

372.22604 Da

IUPAC Name

(2S,3S)-3-hydroxy-N-[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-2-(3-methylbutanamido)butanamide

Traditional Name

(2S,3S)-3-hydroxy-N-[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-2-(3-methylbutanamido)butanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)[C@@H](NC(=O)CC(C)C)C(C)O)C(=O)C1(CO)CO1

InChI Identifier

InChI=1S/C18H32N2O6/c1-10(2)6-13(16(24)18(8-21)9-26-18)19-17(25)15(12(5)22)20-14(23)7-11(3)4/h10-13,15,21-22H,6-9H2,1-5H3,(H,19,25)(H,20,23)/t12?,13?,15-,18?/m0/s1

InChI Key

CEWYDURMTVVVNH-CJILZHRVSA-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
Saccharothrix	NPAtlas	10695669

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta-hydroxy ketone
Fatty amide
Fatty acyl
N-acyl-amine
Carboxamide group
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.13	ALOGPS
logP	0.34	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	94.69 m³·mol⁻¹	ChemAxon
Polarizability	40.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012593

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8492642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10317178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Koguchi Y, Kohno J, Suzuki S, Nishio M, Takahashi K, Ohnuki T, Komatsubara S: TMC-86A, B and TMC-96, new proteasome inhibitors from Streptomyces sp. TC 1084 and Saccharothrix sp. TC 1094. I. Taxonomy, fermentation, isolation, and biological activities. J Antibiot (Tokyo). 1999 Dec;52(12):1069-76. doi: 10.7164/antibiotics.52.1069. [PubMed:10695669 ]

Showing NP-Card for TMC-96 (NP0003172)

MOL for NP0003172 (TMC-96)

3D MOL for NP0003172 (TMC-96)

3D SDF for NP0003172 (TMC-96)

3D-SDF for NP0003172 (TMC-96)

PDB for NP0003172 (TMC-96)

3D PDB for NP0003172 (TMC-96)

SMILES for NP0003172 (TMC-96)

INCHI for NP0003172 (TMC-96)

Structure for NP0003172 (TMC-96)

3D Structure for NP0003172 (TMC-96)