NP-MRD: Showing NP-Card for Miyakamide A1 (NP0004523)

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Record Information

Version

2.0

Created at

2020-12-09 01:59:30 UTC

Updated at

2021-07-15 16:49:25 UTC

NP-MRD ID

NP0004523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Miyakamide A1

Provided By

NPAtlas

Description

Miyakamide A1 is found in Aspergillus flavus. Miyakamide A1 was first documented in 2002 (PMID: 12546416). Based on a literature review very few articles have been published on (2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118073D          

 70 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118073D          

 70 73  0  0  0  0            999 V2000
   -4.2353    0.6752   -3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(\C([H])=C(\[H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N4O3/c1-22(36)34-28(19-23-11-5-3-6-12-23)31(38)35(2)29(20-24-13-7-4-8-14-24)30(37)32-18-17-25-21-33-27-16-10-9-15-26(25)27/h3-18,21,28-29,33H,19-20H2,1-2H3,(H,32,37)(H,34,36)/b18-17-/t28-,29-/m0/s1

> <INCHI_KEY>
NNICSBNBJLZHOU-YFZMJDHMSA-N

> <FORMULA>
C31H32N4O3

> <MOLECULAR_WEIGHT>
508.622

> <EXACT_MASS>
508.247440906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.32605467697455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-acetamido-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.8632539043333334

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.938280915191779

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.844963198162954

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9468001614340325

> <JCHEM_POLAR_SURFACE_AREA>
94.30000000000001

> <JCHEM_REFRACTIVITY>
148.6393

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-acetamido-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
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    3.9204   -4.4622   -3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -5.5434   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568   -5.0004   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -3.3513    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 17 25  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
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 33 34  2  0
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 12  7  1  0
 24 19  1  0
 38 30  1  0
 38 33  1  0
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  1 40  1  0
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  4 42  1  0
  5 43  1  1
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  8 46  1  0
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 35 68  1  0
 36 69  1  0
 37 70  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      -4.235   0.675  -3.993  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.830   0.790  -2.539  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.609   1.408  -1.808  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.625   0.195  -2.164  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.125   0.247  -0.770  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.094  -1.155  -0.210  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.469  -1.734  -0.191  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.982  -2.536  -1.181  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.278  -3.008  -1.114  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.126  -2.695  -0.043  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.598  -1.889   0.946  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.312  -1.426   0.872  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.895   1.009  -0.679  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.345   1.287  -1.824  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.182   1.513   0.420  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.678   1.342   1.792  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.083   2.223   0.281  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.085   3.659   0.621  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.709   4.071   1.972  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.599   4.112   3.004  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.244   4.559   4.284  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.047   4.976   4.532  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.948   4.939   3.509  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.596   4.496   2.236  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.246   1.442   0.786  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.338   2.095   0.884  0.00  0.00           O+0
HETATM   27  N   UNK     0       2.193   0.071   1.141  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.368  -0.534   1.592  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.045  -1.462   0.998  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.652  -2.014  -0.275  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.599  -1.759  -1.084  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.708  -2.547  -2.219  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.813  -3.288  -2.126  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.392  -4.225  -2.994  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.575  -4.815  -2.607  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.208  -4.525  -1.416  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.607  -3.607  -0.603  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.419  -2.978  -0.931  0.00  0.00           C+0
HETATM   39  H   UNK     0      -3.421   1.184  -4.598  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.156   1.276  -4.176  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.313  -0.383  -4.259  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.039  -0.305  -2.862  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.919   0.807  -0.205  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.537  -1.221   0.692  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.517  -1.771  -0.978  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.330  -2.791  -2.020  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.684  -3.646  -1.896  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.136  -3.087  -0.036  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.232  -1.633   1.781  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.889  -0.785   1.657  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.644   1.854   1.887  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.830   0.303   2.095  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.054   1.765   2.525  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.247   2.179  -0.872  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.099   4.091   0.325  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.397   4.163  -0.135  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.636   3.798   2.901  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.988   4.577   5.081  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.352   5.329   5.526  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.958   5.270   3.712  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.378   4.503   1.495  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.285  -0.439   1.088  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.741  -0.138   2.587  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.946  -1.823   1.524  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.791  -1.090  -0.966  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.027  -2.542  -3.009  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.920  -4.462  -3.924  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.056  -5.543  -3.257  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.157  -5.000  -1.117  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.082  -3.351   0.340  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
CONECT    5    4    6   13   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12   49                                                  
CONECT   12   11    7   50                                                  
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   51   52   53                                             
CONECT   17   15   18   25   54                                             
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   57                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23   59                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   19   61                                                  
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   62                                                  
CONECT   28   27   29   63                                                  
CONECT   29   28   30   64                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   65                                                  
CONECT   32   31   33   66                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   67                                                  
CONECT   35   34   36   68                                                  
CONECT   36   35   37   69                                                  
CONECT   37   36   38   70                                                  
CONECT   38   37   30   33                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
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   -5.2779   -3.0083   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263   -2.6952   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8945    1.0093   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 61  1  0
 27 62  1  0
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 37 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2S)-2-[(1-Hydroxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidate	Generator

Chemical Formula

C₃₁H₃₂N₄O₃

Average Mass

508.6220 Da

Monoisotopic Mass

508.24744 Da

IUPAC Name

(2S)-2-[(2S)-2-acetamido-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanamide

Traditional Name

(2S)-2-[(2S)-2-acetamido-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

CN([C@@H](CC1=CC=CC=C1)C(=O)N\C=C/C1=CNC2=CC=CC=C12)C(=O)[C@H](CC1=CC=CC=C1)NC(C)=O

InChI Identifier

InChI=1S/C31H32N4O3/c1-22(36)34-28(19-23-11-5-3-6-12-23)31(38)35(2)29(20-24-13-7-4-8-14-24)30(37)32-18-17-25-21-33-27-16-10-9-15-26(25)27/h3-18,21,28-29,33H,19-20H2,1-2H3,(H,32,37)(H,34,36)/b18-17-/t28-,29-/m0/s1

InChI Key

NNICSBNBJLZHOU-YFZMJDHMSA-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
Aspergillus flavus	NPAtlas	12546416

Species Where Detected

Species Name	Source	Reference
Aspergillus flavus Link var. columnaris FKI-0739	KNApSAcK Database	22123792

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	4.3	ALOGPS
logP	3.86	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.84	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.64 m³·mol⁻¹	ChemAxon
Polarizability	56.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002757

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8293787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10118264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shiomi K, Hatae K, Yamaguchi Y, Masuma R, Tomoda H, Kobayashi S, Omura S: New antibiotics miyakamides produced by a fungus. J Antibiot (Tokyo). 2002 Nov;55(11):952-61. doi: 10.7164/antibiotics.55.952. [PubMed:12546416 ]

Showing NP-Card for Miyakamide A1 (NP0004523)

MOL for NP0004523 (Miyakamide A1)

3D MOL for NP0004523 (Miyakamide A1)

3D SDF for NP0004523 (Miyakamide A1)

3D-SDF for NP0004523 (Miyakamide A1)

PDB for NP0004523 (Miyakamide A1)

3D PDB for NP0004523 (Miyakamide A1)

SMILES for NP0004523 (Miyakamide A1)

INCHI for NP0004523 (Miyakamide A1)

Structure for NP0004523 (Miyakamide A1)

3D Structure for NP0004523 (Miyakamide A1)