NP-MRD: Showing NP-Card for Amycomicin (NP0018726)

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Record Information

Version

2.0

Created at

2021-01-06 03:22:00 UTC

Updated at

2021-07-15 17:28:59 UTC

NP-MRD ID

NP0018726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amycomicin

Provided By

NPAtlas

Description

Amycomicin is found in Amycolatopsis sp. AA4. Amycomicin was first documented in 2018 (PMID: 30228116). Based on a literature review very few articles have been published on Amycomicin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104373D          

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M  END

     RDKit          3D

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M  END


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    0.5797    0.7543    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.9487    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.2670    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.0927    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -0.3298    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -1.6827    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.5027   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.7178   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -1.1828   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -2.2939   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731   -1.2274    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    0.0393   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -1.9061   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  8  3  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 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
 25 54  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0018726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1([H])O[C@@]1([N+]#[C-])C(\[H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO5/c1-3-14-19(20-2)18(25-19)16(22)12-9-8-11-15(21)10-6-4-5-7-13-17(23)24/h3,14,16,18,22H,4-13H2,1H3,(H,23,24)/b14-3+/t16-,18-,19-/m0/s1

> <INCHI_KEY>
AKFABNWZLVRRIF-SVTOFIQFSA-N

> <FORMULA>
C19H29NO5

> <MOLECULAR_WEIGHT>
351.443

> <EXACT_MASS>
351.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.547113263957705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-[(1S)-12-carboxy-1-hydroxy-6-oxododecyl]-2-isocyano-2-[(1E)-prop-1-en-1-yl]oxirane

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
1.7561500407907202

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.874878131701571

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5504498111375336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.288966804551351

> <JCHEM_POLAR_SURFACE_AREA>
91.49000000000001

> <JCHEM_REFRACTIVITY>
103.48959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-[(1S)-12-carboxy-1-hydroxy-6-oxododecyl]-2-isocyano-2-[(1E)-prop-1-en-1-yl]oxirane

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.0896    1.6973    0.1318 C   0  0  0  0  0  3  0  0  0  0  0  0
   -5.2815    0.9053   -0.1258 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3092   -0.0694   -0.4180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1802   -1.1699    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -2.0196    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -3.1296    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.5931   -1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.0422   -1.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1400    1.3826   -2.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1276    2.2656   -1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    1.9551   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    2.0864   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    2.6395    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.7896    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.4234    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.4268    0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.0384    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.1727    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -0.5771    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.3383   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -1.2285   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -1.0033   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -1.9381   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -3.1441   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -1.4703   -2.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -1.2561    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -1.9301    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -2.9073    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -3.2795    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237   -4.0609    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.5967   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.3047   -3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    3.1956   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    2.9337   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    1.3096   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    1.0723    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    2.8111    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    2.7660    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    3.6677    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    1.7378   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    2.3304    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    0.7543    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.9487    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.2670    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.0927    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -0.3298    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -1.6827    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.5027   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.7178   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -1.1828   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -2.2939   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731   -1.2274    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    0.0393   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -1.9061   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  3  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  6
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
M  CHG  2   1  -1   2   1
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      -6.090   1.697   0.132  0.00  0.00           C-1
HETATM    2  N   UNK     0      -5.282   0.905  -0.126  0.00  0.00           N+1
HETATM    3  C   UNK     0      -4.309  -0.069  -0.418  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.180  -1.170   0.584  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.189  -2.020   0.696  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.085  -3.130   1.690  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.600  -0.593  -1.796  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.405   0.042  -1.554  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.140   1.383  -2.171  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.128   2.266  -1.718  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.799   1.955  -1.695  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.893   2.086  -0.188  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.650   2.640   0.433  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.575   1.790   0.181  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.437   0.423   0.718  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.199  -0.427   0.074  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.040   0.038   2.013  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.503   0.173   2.117  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.383  -0.577   1.214  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.304  -0.338  -0.240  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.291  -1.228  -0.955  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.726  -1.003  -0.566  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.615  -1.938  -1.359  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.732  -3.144  -1.010  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.295  -1.470  -2.461  0.00  0.00           O+0
HETATM   26  H   UNK     0      -3.290  -1.256   1.187  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.084  -1.930   0.085  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.675  -2.907   2.582  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.026  -3.280   1.995  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.424  -4.061   1.178  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.483  -0.597  -1.505  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.166   1.305  -3.271  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.850   3.196  -1.988  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.692   2.934  -2.201  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.980   1.310  -2.022  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.150   1.072   0.198  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.711   2.811   0.005  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.855   2.766   1.524  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.499   3.668   0.047  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.706   1.738  -0.918  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.448   2.330   0.574  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.580   0.754   2.765  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.645  -0.949   2.345  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.798   1.267   2.064  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.823  -0.093   3.174  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.447  -0.330   1.522  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.317  -1.683   1.438  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.334  -0.503  -0.726  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.619   0.718  -0.519  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.164  -1.183  -2.060  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.019  -2.294  -0.691  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.873  -1.227   0.507  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.018   0.039  -0.818  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.142  -1.906  -2.803  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7    8                                             
CONECT    4    3    5   26                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5   28   29   30                                             
CONECT    7    3    8                                                       
CONECT    8    7    9    3   31                                             
CONECT    9    8   10   11   32                                             
CONECT   10    9   33                                                       
CONECT   11    9   12   34   35                                             
CONECT   12   11   13   36   37                                             
CONECT   13   12   14   38   39                                             
CONECT   14   13   15   40   41                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   42   43                                             
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   19   21   48   49                                             
CONECT   21   20   22   50   51                                             
CONECT   22   21   23   52   53                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   54                                                       
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   25                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

RDKit          3D

54 54  0  0  0  0  0  0  0  0999 V2000
   -6.0896    1.6973    0.1318 C   0  0  0  0  0  3  0  0  0  0  0  0
   -5.2815    0.9053   -0.1258 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3092   -0.0694   -0.4180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1802   -1.1699    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -2.0196    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0854   -3.1296    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.5931   -1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.0422   -1.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1400    1.3826   -2.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1276    2.2656   -1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    1.9551   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    2.0864   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    2.6395    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.7896    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.4234    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.4268    0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5027    0.1727    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -0.5771    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.3383   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -1.2285   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -1.0033   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -1.9381   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -3.1441   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -1.4703   -2.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -1.2561    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -1.9301    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -2.9073    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -3.2795    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237   -4.0609    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.5967   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.3047   -3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    3.1956   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    2.9337   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    1.3096   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    1.0723    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    2.8111    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    2.7660    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    3.6677    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    1.7378   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    2.3304    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    0.7543    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.9487    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.2670    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.0927    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -0.3298    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -1.6827    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.5027   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.7178   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -1.1828   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -2.2939   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731   -1.2274    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    0.0393   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -1.9061   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  3  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  6
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
M  CHG  2   1  -1   2   1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₉NO₅

Average Mass

351.4430 Da

Monoisotopic Mass

351.20457 Da

IUPAC Name

(2S,3S)-3-[(1S)-12-carboxy-1-hydroxy-6-oxododecyl]-2-isocyano-2-[(1E)-prop-1-en-1-yl]oxirane

Traditional Name

(2S,3S)-3-[(1S)-12-carboxy-1-hydroxy-6-oxododecyl]-2-isocyano-2-[(1E)-prop-1-en-1-yl]oxirane

CAS Registry Number

Not Available

SMILES

C\C=C\[C@@]1(O[C@H]1[C@@H](O)CCCCC(=O)CCCCCCC(O)=O)[N+]#[C-]

InChI Identifier

InChI=1S/C19H29NO5/c1-3-14-19(20-2)18(25-19)16(22)12-9-8-11-15(21)10-6-4-5-7-13-17(23)24/h3,14,16,18,22H,4-13H2,1H3,(H,23,24)/b14-3+/t16-,18-,19-/m0/s1

InChI Key

AKFABNWZLVRRIF-SVTOFIQFSA-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
Amycolatopsis sp. AA4	NPAtlas	30228116

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	3.48	ALOGPS
logP	1.76	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.49 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	103.49 m³·mol⁻¹	ChemAxon
Polarizability	38.55 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

NPA028466

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pishchany G, Mevers E, Ndousse-Fetter S, Horvath DJ Jr, Paludo CR, Silva-Junior EA, Koren S, Skaar EP, Clardy J, Kolter R: Amycomicin is a potent and specific antibiotic discovered with a targeted interaction screen. Proc Natl Acad Sci U S A. 2018 Oct 2;115(40):10124-10129. doi: 10.1073/pnas.1807613115. Epub 2018 Sep 18. [PubMed:30228116 ]

Showing NP-Card for Amycomicin (NP0018726)

MOL for NP0018726 (Amycomicin)

3D MOL for NP0018726 (Amycomicin)

3D SDF for NP0018726 (Amycomicin)

3D-SDF for NP0018726 (Amycomicin)

PDB for NP0018726 (Amycomicin)

3D PDB for NP0018726 (Amycomicin)

SMILES for NP0018726 (Amycomicin)

INCHI for NP0018726 (Amycomicin)

Structure for NP0018726 (Amycomicin)

3D Structure for NP0018726 (Amycomicin)