NP-MRD: Showing NP-Card for Amicoumacin A (NP0022110)

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Record Information

Version

2.0

Created at

2021-01-06 07:20:04 UTC

Updated at

2021-07-15 17:38:10 UTC

NP-MRD ID

NP0022110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amicoumacin A

Provided By

NPAtlas

Description

Amicoumacin A is found in Bacillus pumilus and Bacillus pumilus BN-103. Amicoumacin A was first documented in 1981 (PMID: 7275843). Based on a literature review very few articles have been published on (2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]hexanediimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105213D          

 59 60  0  0  0  0            999 V2000
   -2.3263   -4.4534    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -3.0997    0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3400   -2.5141    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.3497   -0.8217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0912   -0.9732   -0.8112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802   -1.1135   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.8320   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.4670   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.9497   -1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4946   -0.6650   -2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.1553   -0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508   -0.1142    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.2220    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3741    0.4974   -0.7750 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.7024    1.2674    1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1119    1.4138    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800    0.6799    1.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.2526    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.0790   -0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2566    0.1469   -0.7264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9064    1.4574   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    1.4773   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922    2.6219   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    3.7749   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    3.8154   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.9891    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    2.6376   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    2.5452   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.5681    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    1.3092   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -4.2448   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -5.1259    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -4.8473   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -3.3915    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -3.3969    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -2.0037    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -1.9641    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.9465   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -2.3707   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -0.6444   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.4229    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.9496   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.4813   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.1039   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.7738    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.7603    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.3442   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.1793   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.9659    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    2.2517    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    0.9041    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -0.0758    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.0332    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.6447   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.0015   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301    0.5592   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    2.5980   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337    4.7090   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    5.2227    0.3554 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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 19  1  0  0  0  0
 27 21  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  1  0  0  0
  3 35  1  0  0  0  0
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  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  9 42  1  1  0  0  0
 10 43  1  0  0  0  0
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 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -2.3263   -4.4534    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -3.0997    0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3400   -2.5141    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.3497   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.9732   -0.8112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802   -1.1135   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.8320   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.4670   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.9497   -1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4946   -0.6650   -2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.1553   -0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508   -0.1142    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.2220    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3741    0.4974   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    1.2674    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119    1.4138    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800    0.6799    1.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.2526    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.0790   -0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2566    0.1469   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    1.4574   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    1.4773   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922    2.6219   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    3.7749   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    3.8154   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.9891    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    2.6376   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1919    1.3092   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -4.2448   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -5.1259    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -4.8473   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -3.3915    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -3.3969    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -2.0037    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -1.9641    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.9465   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -2.3707   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -0.6444   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.4229    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.9496   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.4813   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0411    0.9659    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    2.2517    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    0.9041    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8337    4.7090   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    5.2227    0.3554 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
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 23 24  2  0
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 27 28  1  0
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 30 19  1  0
 27 21  1  0
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  1 32  1  0
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  2 34  1  1
  3 35  1  0
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  3 37  1  0
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  4 39  1  0
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 20 55  1  0
 22 56  1  0
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 24 58  1  0
 26 59  1  0
M  END


  Mrv1652306242105213D          

 59 60  0  0  0  0            999 V2000
   -2.3263   -4.4534    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -3.0997    0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3400   -2.5141    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.3497   -0.8217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0912   -0.9732   -0.8112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802   -1.1135   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.8320   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.4670   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.9497   -1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4946   -0.6650   -2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.1553   -0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508   -0.1142    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.2220    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3741    0.4974   -0.7750 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.7024    1.2674    1.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1119    1.4138    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800    0.6799    1.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.2526    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.0790   -0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2566    0.1469   -0.7264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9064    1.4574   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    1.4773   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922    2.6219   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    3.7749   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    3.8154   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.9891    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    2.6376   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    2.5452   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.5681    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    1.3092   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -4.2448   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -5.1259    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -4.8473   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -3.3915    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -3.3969    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -2.0037    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -1.9641    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.9465   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -2.3707   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -0.6444   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.4229    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.9496   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9764    1.1793   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.9659    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    2.2517    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7078   -0.0758    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2066    0.0015   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301    0.5592   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    2.5980   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337    4.7090   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    5.2227    0.3554 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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 19  1  0  0  0  0
 27 21  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  1  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  9 42  1  1  0  0  0
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 19 53  1  1  0  0  0
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 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]([H])(C([H])([H])C2=C([H])C([H])=C1[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1

> <INCHI_KEY>
DCPWYLSPIAHJFU-YKRRISCLSA-N

> <FORMULA>
C20H29N3O7

> <MOLECULAR_WEIGHT>
423.466

> <EXACT_MASS>
423.200550286

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7466105937299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]hexanediamide

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.2974614878735852

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.107697560025741

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.664206590064948

> <JCHEM_PKA_STRONGEST_BASIC>
8.17881364798639

> <JCHEM_POLAR_SURFACE_AREA>
185.19999999999996

> <JCHEM_REFRACTIVITY>
106.16619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]hexanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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    2.7564   -0.9497   -1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3508   -0.1142    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3741    0.4974   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    1.2674    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1800    0.6799    1.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2566    0.1469   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    1.4574   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3244    3.7749   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    3.8154   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.9891    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    2.6376   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9157   -1.4813   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0781    0.7738    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.7603    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.3442   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.1793   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.9659    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    2.2517    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    0.9041    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -0.0758    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.0332    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8301    0.5592   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    2.5980   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337    4.7090   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    5.2227    0.3554 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 19  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  9 42  1  1
 10 43  1  0
 11 44  1  6
 12 45  1  0
 13 46  1  1
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  1
 20 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  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      -2.326  -4.453   0.156  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.652  -3.100   0.456  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.340  -2.514   1.631  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.689  -2.350  -0.822  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.091  -0.973  -0.811  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.280  -1.113  -0.401  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.319  -0.832  -1.341  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.033  -0.467  -2.514  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.756  -0.950  -1.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.495  -0.665  -2.158  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.067   0.155  -0.005  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.351  -0.114   1.155  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.527   0.222   0.338  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.374   0.497  -0.775  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.702   1.267   1.414  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.112   1.414   1.826  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.180   0.680   1.282  0.00  0.00           N+0
HETATM   18  O   UNK     0       6.369   2.253   2.724  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.873   0.079  -0.116  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.257   0.147  -0.726  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.906   1.457  -0.519  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.281   1.477  -0.627  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.992   2.622  -0.457  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.324   3.775  -0.173  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.919   3.815  -0.050  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.301   4.989   0.234  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.240   2.638  -0.230  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.786   2.545  -0.132  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.092   3.568   0.128  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.192   1.309  -0.332  0.00  0.00           O+0
HETATM   31  H   UNK     0      -3.375  -4.245  -0.140  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.230  -5.126   1.012  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.825  -4.847  -0.758  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.613  -3.392   0.759  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.644  -3.397   2.284  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.277  -2.004   1.425  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.628  -1.964   2.287  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.090  -2.946  -1.560  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.727  -2.371  -1.211  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.061  -0.644  -1.904  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.537  -1.423   0.578  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.034  -1.950  -0.616  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.916  -1.481  -2.531  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.721   1.104  -0.482  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.078   0.774   1.542  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.828  -0.760   0.760  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.786  -0.344  -1.229  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.976   1.179  -1.457  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.041   0.966   2.262  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.291   2.252   1.067  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.478   0.904   0.305  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.708  -0.076   1.768  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.988  -0.033   0.967  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.927  -0.645  -0.364  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.207   0.002  -1.846  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.830   0.559  -0.854  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.069   2.598  -0.549  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.834   4.709  -0.028  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.376   5.223   0.355  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4   34                                             
CONECT    3    2   35   36   37                                             
CONECT    4    2    5   38   39                                             
CONECT    5    4    6   19   40                                             
CONECT    6    5    7   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   42                                             
CONECT   10    9   43                                                       
CONECT   11    9   12   13   44                                             
CONECT   12   11   45                                                       
CONECT   13   11   14   15   46                                             
CONECT   14   13   47   48                                                  
CONECT   15   13   16   49   50                                             
CONECT   16   15   17   18                                                  
CONECT   17   16   51   52                                                  
CONECT   18   16                                                            
CONECT   19    5   20   30   53                                             
CONECT   20   19   21   54   55                                             
CONECT   21   20   22   27                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24   57                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   59                                                       
CONECT   27   25   28   21                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   19                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
   -2.3263   -4.4534    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -3.0997    0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3400   -2.5141    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.3497   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.9732   -0.8112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802   -1.1135   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.8320   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.4670   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.9497   -1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4946   -0.6650   -2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.1553   -0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508   -0.1142    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.2220    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3741    0.4974   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    1.2674    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119    1.4138    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800    0.6799    1.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.2526    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.0790   -0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2566    0.1469   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    1.4574   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807    1.4773   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922    2.6219   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    3.7749   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    3.8154   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.9891    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    2.6376   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    2.5452   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    3.5681    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    1.3092   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -4.2448   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -5.1259    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -4.8473   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -3.3915    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -3.3969    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -2.0037    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -1.9641    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.9465   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -2.3707   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -0.6444   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -1.4229    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.9496   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.4813   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.1039   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.7738    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.7603    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.3442   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.1793   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.9659    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    2.2517    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    0.9041    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -0.0758    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.0332    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.6447   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.0015   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301    0.5592   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0695    2.5980   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337    4.7090   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    5.2227    0.3554 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 19  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  9 42  1  1
 10 43  1  0
 11 44  1  6
 12 45  1  0
 13 46  1  1
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  1
 20 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S)-4-Amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]hexanediimidate	Generator
Amicoumacin-a	MeSH

Chemical Formula

C₂₀H₂₉N₃O₇

Average Mass

423.4660 Da

Monoisotopic Mass

423.20055 Da

IUPAC Name

(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]hexanediamide

Traditional Name

(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]hexanediamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(N)=O)[C@@H]1CC2=C(C(O)=CC=C2)C(=O)O1

InChI Identifier

InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1

InChI Key

DCPWYLSPIAHJFU-YKRRISCLSA-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
Bacillus pumilus	NPAtlas	7275843
Bacillus pumilus BN-103	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.34	ALOGPS
logP	-0.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	185.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.17 m³·mol⁻¹	ChemAxon
Polarizability	43.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012992

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26285818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Itoh J, Omoto S, Shomura T, Nishizawa N, Miyado S, Yuda Y, Shibata U, Inouye S: Amicoumacin-A, a new antibiotic with strong antiinflammatory and antiulcer activity. J Antibiot (Tokyo). 1981 May;34(5):611-3. doi: 10.7164/antibiotics.34.611. [PubMed:7275843 ]

Showing NP-Card for Amicoumacin A (NP0022110)

MOL for NP0022110 (Amicoumacin A)

3D MOL for NP0022110 (Amicoumacin A)

3D SDF for NP0022110 (Amicoumacin A)

3D-SDF for NP0022110 (Amicoumacin A)

PDB for NP0022110 (Amicoumacin A)

3D PDB for NP0022110 (Amicoumacin A)

SMILES for NP0022110 (Amicoumacin A)

INCHI for NP0022110 (Amicoumacin A)

Structure for NP0022110 (Amicoumacin A)

3D Structure for NP0022110 (Amicoumacin A)