NP-MRD: Showing NP-Card for Amamistatin B (NP0069553)

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Record Information

Version

2.0

Created at

2022-04-28 14:55:15 UTC

Updated at

2022-04-28 14:55:15 UTC

NP-MRD ID

NP0069553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amamistatin B

Description

(3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2R)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2,2-dimethyldecanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Amamistatin B is found in Nocardia asteroides SCRC-A2359. It was first documented in 2022 (PMID: 35487686). Based on a literature review a significant number of articles have been published on (3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2R)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2,2-dimethyldecanimidic acid (PMID: 35487685) (PMID: 35487684) (PMID: 35487683) (PMID: 35487682).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216552D          

 51 53  0  0  1  0            999 V2000
    9.6793    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7337    2.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    1.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5207    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2986    0.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355    0.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1160    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554   -0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -2.5877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0157   -2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5558   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3659   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9060   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7162   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2563   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0664   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955   -4.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5853   -4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0452   -5.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351   -4.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -5.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148   -4.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -5.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -5.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1254   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153   -5.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955   -6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235   -7.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4212   -8.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2008   -7.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848   -7.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8775   -8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6245   -7.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3012   -8.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308   -9.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838   -9.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071   -9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6949   -7.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -7.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.2130    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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  1  0  0  0  0
 16 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
 13 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 37 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
  4 51  1  0  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
    1.8844   -5.0252   -7.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -5.3530   -5.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -4.0895   -5.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -4.4731   -3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -3.3110   -2.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.4219   -2.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -1.3165   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   -1.3809   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1625   -0.1272    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    0.3578    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -0.3963    1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    1.6766    1.9663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7576    2.9072    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    3.0971    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    4.5236   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    4.7748   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    3.9161   -2.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    4.3705   -3.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.6603   -2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    1.9285   -3.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.5520    2.7784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    1.2708    4.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    1.0766    4.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.2156    4.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    1.5355    3.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    1.3531    4.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.6007    4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    1.2016    4.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    1.4221    4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173    2.0435    2.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    2.4448    2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    2.2150    2.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    2.6377    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.9346    5.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    0.8356    5.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.3890    7.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -2.3824    0.4805 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8897   -3.8252    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -2.1786    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.2722    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.3566   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7833    0.0929   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    0.1685   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.2410   -1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    0.5956   -3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.2967   -3.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.3021   -4.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.1790   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.3124   -2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -5.7741   -7.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -3.9769   -7.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -5.1540   -7.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -6.0222   -5.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -5.9111   -5.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6664    3.7868    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    3.0326    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    2.4201   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    4.7242   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    5.2259    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    5.8322   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    4.6986   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    3.8354   -4.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.3475   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0901    2.2132    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9623   -0.0232    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -0.8165   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    0.4235   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    1.6882   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    2.0373   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    1.4310   -3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    0.1544   -3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.2419   -4.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 35  2  0
 35 36  1  0
 35 34  1  0
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M  END


  Mrv1652304282216552D          

 51 53  0  0  1  0            999 V2000
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   16.0664   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7457   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955   -4.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5853   -4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0452   -5.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351   -4.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -5.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148   -4.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -5.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -5.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1254   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153   -5.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955   -6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235   -7.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4212   -8.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2008   -7.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848   -7.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8775   -8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6245   -7.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3012   -8.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308   -9.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838   -9.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071   -9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6949   -7.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -7.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.2130    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 31 32  2  0  0  0  0
 24 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 37 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
  4 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@@H](OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)C1=C(C)OC(=N1)C1=C(O)C=CC=C1)C(C)(C)C(=O)N[C@H]1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-29(36(3,4)35(47)38-26-17-13-15-22-41(49)33(26)45)51-34(46)27(18-12-14-21-40(48)23-42)37-31(44)30-24(2)50-32(39-30)25-16-10-11-19-28(25)43/h10-11,16,19,23,26-27,29,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,47)/t26-,27+,29+/m0/s1

> <INCHI_KEY>
ZCNZVZVNVGHAHB-YIKNKFAXSA-N

> <FORMULA>
C36H53N5O10

> <MOLECULAR_WEIGHT>
715.845

> <EXACT_MASS>
715.379242927

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.43937858174559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1,1-dimethylnonan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.470305496999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.442368309867328

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9449112828560295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1225059495925818

> <JCHEM_POLAR_SURFACE_AREA>
211.83999999999997

> <JCHEM_REFRACTIVITY>
196.962

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1,1-dimethylnonan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      18.068   2.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.581   3.635   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.036   4.139   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      21.338   3.316   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      21.505   1.785   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.957   1.272   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.413   0.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.883   0.876   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      20.917  -0.756   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.909  -1.920   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.397  -1.629   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.413  -3.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.917  -4.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.429  -5.121   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.438  -3.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.950  -4.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.958  -3.084   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.470  -3.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.478  -2.211   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.991  -2.502   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.909  -5.995   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.413  -7.450   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.925  -7.741   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.405  -8.614   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.893  -8.323   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.884  -9.487   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.372  -9.196   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.364 -10.360   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.852 -10.069   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      12.348  -8.614   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.844 -11.233   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.331 -10.942   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      19.909 -10.069   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      18.901 -11.233   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.389 -10.942   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.405 -12.688   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.524 -13.951   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.453 -15.180   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      20.908 -14.675   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      20.878 -13.136   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      22.171 -15.556   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.566 -14.903   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.829 -15.784   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.698 -17.318   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.303 -17.972   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.040 -17.091   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      23.697 -13.369   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.984 -13.981   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.958  -3.879   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.868  -2.871   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      22.644   4.131   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   51                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    1                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   49   50                                             
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   24   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   36                                                       
CONECT   41   39   42   46                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   42                                                            
CONECT   48   37                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51    4                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
(3R)-N-[(3S)-1-Hydroxy-2-oxoazepan-3-yl]-3-{[(2R)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2,2-dimethyldecanimidate	Generator

Chemical Formula

C₃₆H₅₃N₅O₁₀

Average Mass

715.8450 Da

Monoisotopic Mass

715.37924 Da

IUPAC Name

(2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1,1-dimethylnonan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

Traditional Name

(2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1,1-dimethylnonan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]formamido}hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)C1=C(C)OC(=N1)C1=C(O)C=CC=C1)C(C)(C)C(=O)N[C@H]1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C36H53N5O10/c1-5-6-7-8-9-20-29(36(3,4)35(47)38-26-17-13-15-22-41(49)33(26)45)51-34(46)27(18-12-14-21-40(48)23-42)37-31(44)30-24(2)50-32(39-30)25-16-10-11-19-28(25)43/h10-11,16,19,23,26-27,29,43,48-49H,5-9,12-15,17-18,20-22H2,1-4H3,(H,37,44)(H,38,47)/t26-,27+,29+/m0/s1

InChI Key

ZCNZVZVNVGHAHB-YIKNKFAXSA-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
Nocardia asteroides SCRC-A2359	Bacteria	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Phenyl-1,3-oxazole
Caprolactam
2,4,5-trisubstituted 1,3-oxazole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Azepane
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxazole
Azole
Lactam
Hydroxamic acid
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.98	ALOGPS
logP	4.47	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.84 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	196.96 m³·mol⁻¹	ChemAxon
Polarizability	77.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

163005943

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Amamistatin B (NP0069553)

MOL for NP0069553 (Amamistatin B)

3D MOL for NP0069553 (Amamistatin B)

3D SDF for NP0069553 (Amamistatin B)

3D-SDF for NP0069553 (Amamistatin B)

PDB for NP0069553 (Amamistatin B)

3D PDB for NP0069553 (Amamistatin B)

SMILES for NP0069553 (Amamistatin B)

INCHI for NP0069553 (Amamistatin B)

Structure for NP0069553 (Amamistatin B)

3D Structure for NP0069553 (Amamistatin B)