NP-MRD: Showing NP-Card for Antimycin B2 (NP0010842)

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Record Information

Version

2.0

Created at

2021-01-05 20:39:56 UTC

Updated at

2021-07-15 17:07:14 UTC

NP-MRD ID

NP0010842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antimycin B2

Provided By

NPAtlas

Description

Antimycin B2 is found in Streptomyces lusitanus. Based on a literature review very few articles have been published on Antimycin B2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107413D          

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M  END

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M  END


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M  END
> <DATABASE_ID>
NP0010842

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N2O10/c1-14(25(34)35)23(38-20(31)12-17-8-5-4-6-9-17)16(3)37-26(36)21(15(2)30)28-24(33)18-10-7-11-19(22(18)32)27-13-29/h4-11,13-16,21,23,30,32H,12H2,1-3H3,(H,27,29)(H,28,33)(H,34,35)/t14-,15-,16-,21+,23-/m1/s1

> <INCHI_KEY>
BYMJYHDRJJTMNY-KNMWWIEVSA-N

> <FORMULA>
C26H30N2O10

> <MOLECULAR_WEIGHT>
530.53

> <EXACT_MASS>
530.190045174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.604576824237924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-4-{[(2S,3R)-2-[(3-formamido-2-hydroxyphenyl)formamido]-3-hydroxybutanoyl]oxy}-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.4650028140000004

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.51045844280181

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.983121100010706

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8647613298733514

> <JCHEM_POLAR_SURFACE_AREA>
188.55999999999997

> <JCHEM_REFRACTIVITY>
133.30980000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-4-{[(2S,3R)-2-[(3-formamido-2-hydroxyphenyl)formamido]-3-hydroxybutanoyl]oxy}-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 69  0  0  0  0  0  0  0  0999 V2000
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 22 55  1  0
 23 56  1  6
 27 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  1
 35 65  1  0
 35 66  1  0
 35 67  1  0
 38 68  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      -0.969  -1.815   1.978  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.149  -1.292   0.573  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.047  -1.538  -0.282  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.736  -0.505  -0.750  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.402   0.653  -0.367  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.899  -0.624  -1.631  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.090   0.090  -1.201  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.313   0.664   0.048  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.358   0.504   0.893  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.460   1.407   0.518  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.424   1.847   1.859  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.448   2.536   2.408  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.564   2.831   1.668  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.685   2.447   0.369  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.795   2.718  -0.454  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.939   3.407  -0.085  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.127   3.882   1.046  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.587   1.714  -0.200  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.721   1.352  -1.453  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.093  -1.955  -2.203  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.670  -2.971  -1.253  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.817  -2.444  -2.585  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.484  -1.684  -0.016  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.431  -1.141   0.950  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.255  -0.093   0.592  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.111   0.345  -0.603  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.260   0.534   1.480  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.911   1.693   0.856  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.866   1.494  -0.112  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.529   2.506  -0.743  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.252   3.808  -0.418  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.283   4.040   0.566  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.616   3.010   1.200  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.632  -3.162  -0.061  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.973  -3.563  -0.671  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.553  -3.819  -0.790  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.798  -4.189  -1.990  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.278  -4.085  -0.308  0.00  0.00           O+0
HETATM   39  H   UNK     0      -1.918  -1.536   2.518  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.170  -1.217   2.453  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.875  -2.890   2.071  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.208  -0.169   0.699  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.540   0.059  -2.523  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.864   0.170  -1.933  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.562   1.631   2.465  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.437   2.885   3.452  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.367   3.389   2.152  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.771   2.362  -1.464  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.779   3.584  -0.790  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.811   1.103  -2.312  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.654  -1.891  -3.159  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.241  -3.967  -1.480  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.414  -2.667  -0.219  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.769  -3.084  -1.387  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.417  -1.905  -3.290  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.625  -1.244  -1.015  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.026  -0.229   1.702  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.824   0.831   2.465  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.102   0.469  -0.385  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.277   2.309  -1.508  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.722   4.671  -0.862  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.013   5.056   0.872  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.871   3.175   1.960  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.621  -3.593   0.999  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.803  -2.999  -0.222  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.128  -4.634  -0.342  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.936  -3.572  -1.756  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.238  -4.697   0.510  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   23   42                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20   43                                             
CONECT    7    6    8   44                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16                                                            
CONECT   18   14   19   10                                                  
CONECT   19   18   50                                                       
CONECT   20    6   21   22   51                                             
CONECT   21   20   52   53   54                                             
CONECT   22   20   55                                                       
CONECT   23    2   24   34   56                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   57   58                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30   59                                                  
CONECT   30   29   31   60                                                  
CONECT   31   30   32   61                                                  
CONECT   32   31   33   62                                                  
CONECT   33   32   28   63                                                  
CONECT   34   23   35   36   64                                             
CONECT   35   34   65   66   67                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   68                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   35                                                            
CONECT   68   38                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

RDKit          3D

68 69  0  0  0  0  0  0  0  0999 V2000
   -0.9690   -1.8147    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8993   -0.6240   -1.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4602    1.4068    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    1.8469    1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    2.5357    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    2.8310    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    2.4471    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949    2.7179   -0.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387    3.4071   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265    3.8818    1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
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 14 15  1  0
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 14 18  2  0
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  6 20  1  0
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  2 23  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 18 10  1  0
 33 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  1
  6 43  1  6
  7 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  6
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 22 55  1  0
 23 56  1  6
 27 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  1
 35 65  1  0
 35 66  1  0
 35 67  1  0
 38 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-{[(2S)-3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl]oxy}-2-methyl-3-[(2-phenylacetyl)oxy]pentanoate	Generator

Chemical Formula

C₂₆H₃₀N₂O₁₀

Average Mass

530.5300 Da

Monoisotopic Mass

530.19005 Da

IUPAC Name

(2R,3R,4R)-4-{[(2S,3R)-2-[(3-formamido-2-hydroxyphenyl)formamido]-3-hydroxybutanoyl]oxy}-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid

Traditional Name

(2R,3R,4R)-4-{[(2S,3R)-2-[(3-formamido-2-hydroxyphenyl)formamido]-3-hydroxybutanoyl]oxy}-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H30N2O10/c1-14(25(34)35)23(38-20(31)12-17-8-5-4-6-9-17)16(3)37-26(36)21(15(2)30)28-24(33)18-10-7-11-19(22(18)32)27-13-29/h4-11,13-16,21,23,30,32H,12H2,1-3H3,(H,27,29)(H,28,33)(H,34,35)/t14?,15?,16?,21-,23?/m0/s1

InChI Key

BYMJYHDRJJTMNY-KNMWWIEVSA-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 lusitanus	NPAtlas	22611362

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	2.02	ALOGPS
logP	2.47	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	188.56 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	133.31 m³·mol⁻¹	ChemAxon
Polarizability	53.6 Å³	ChemAxon
Number of Rings	2	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

NPA015382

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587381

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antimycin B2 (NP0010842)

MOL for NP0010842 (Antimycin B2)

3D MOL for NP0010842 (Antimycin B2)

3D SDF for NP0010842 (Antimycin B2)

3D-SDF for NP0010842 (Antimycin B2)

PDB for NP0010842 (Antimycin B2)

3D PDB for NP0010842 (Antimycin B2)

SMILES for NP0010842 (Antimycin B2)

INCHI for NP0010842 (Antimycin B2)

Structure for NP0010842 (Antimycin B2)

3D Structure for NP0010842 (Antimycin B2)