NP-MRD: Showing NP-Card for Madurastatin A1 (NP0005307)

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Record Information

Version

2.0

Created at

2020-12-09 02:35:03 UTC

Updated at

2021-07-15 16:51:37 UTC

NP-MRD ID

NP0005307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Madurastatin A1

Provided By

NPAtlas

Description

Madurastatin A1 is found in Actinomadura madurae. Based on a literature review very few articles have been published on N-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-5-(N-hydroxy-3-{[(2S)-1-hydroxy-2-({hydroxy[(2R)-1-(2-hydroxybenzoyl)aziridin-2-yl]methylidene}amino)propylidene]amino}propanamido)-2-(methylamino)pentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

 82 84  0  0  0  0            999 V2000
    4.0842    3.6461   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.5372    0.3317 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.7775    1.4155   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7070    0.1936    0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4065   -0.4052    0.8877 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5133   -0.8647   -0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9245    0.1070   -1.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.4786   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.7297   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.5518   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.4389    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4699    0.0870    0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1699   -0.2216    1.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.6850    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.8260    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -1.0170    2.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4082   -1.6706    3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -1.7875    2.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -1.2418    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816   -0.0802    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   -2.1112    1.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1940   -1.9073    1.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6664   -1.5291    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454   -1.0757   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   -0.9511   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8988   -0.7483   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1021   -0.9087   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3102   -0.6162   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3208   -0.1536   -2.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1384    0.0177   -3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9201   -0.2819   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7283   -0.1192   -3.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    1.8225   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.9196    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.9012   -0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    1.1698   -0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1921    0.2054    0.3162 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6759    0.3597    0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3652    0.2811   -0.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4576    0.0525   -1.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371   -0.8458   -2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    0.7933   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    1.1006   -3.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    3.3039   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    4.5480   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    3.9921   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    2.8449    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.2894   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    0.3938    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -0.5849    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.2589    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.3411    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -1.5543    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -1.5450   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    1.4588   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.3577    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.3333    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.7527   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    1.0281   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -0.1149    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209   -0.0283    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.4266    4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -2.1040    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -0.8770    4.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -2.7917    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -3.1610    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5136   -1.1264    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8198   -2.8296    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0460   -1.2779    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2244   -0.7527   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2590    0.0790   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1674    0.3819   -4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    0.2207   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.0223   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    2.2070   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -0.8019    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    0.5533    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319   -0.4689    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    1.2957    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379   -0.5388   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8729    1.2713   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5612   -1.7630   -2.6460 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
  3  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  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 23 21  1  0  0  0  0
 31 26  1  0  0  0  0
 42 36  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  6  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  8 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  1  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 21 66  1  6  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  1  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 41 82  1  0  0  0  0
M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.0842    3.6461   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.5372    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    1.4155   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7070    0.1936    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.4052    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.8647   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    0.1070   -1.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.4786   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.7297   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.5518   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.4389    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.0870    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.2216    1.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.6850    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.8260    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -1.0170    2.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4082   -1.6706    3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -1.7875    2.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -1.2418    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816   -0.0802    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   -2.1112    1.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1940   -1.9073    1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6664   -1.5291    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454   -1.0757   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   -0.9511   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8988   -0.7483   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1021   -0.9087   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3102   -0.6162   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3208   -0.1536   -2.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1384    0.0177   -3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9201   -0.2819   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7283   -0.1192   -3.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    1.8225   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.9196    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.9012   -0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    1.1698   -0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1921    0.2054    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759    0.3597    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652    0.2811   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576    0.0525   -1.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371   -0.8458   -2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    0.7933   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    1.1006   -3.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    3.3039   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    4.5480   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    3.9921   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    2.8449    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.2894   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    0.3938    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -0.5849    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.2589    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.3411    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -1.5543    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -1.5450   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    1.4588   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.3577    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.3333    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.7527   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    1.0281   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -0.1149    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209   -0.0283    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.4266    4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -2.1040    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -0.8770    4.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -2.7917    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -3.1610    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5136   -1.1264    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8198   -2.8296    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0460   -1.2779    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2244   -0.7527   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2590    0.0790   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1674    0.3819   -4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    0.2207   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.0223   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    2.2070   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -0.8019    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    0.5533    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319   -0.4689    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    1.2957    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379   -0.5388   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8729    1.2713   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5612   -1.7630   -2.6460 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  3 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 23 21  1  0
 31 26  1  0
 42 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  6
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 16 61  1  1
 17 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 21 66  1  6
 22 67  1  0
 22 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 35 74  1  0
 36 75  1  1
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 41 82  1  0
M  END


  Mrv1652307012118013D          

 82 84  0  0  0  0            999 V2000
    4.0842    3.6461   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.5372    0.3317 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.7775    1.4155   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7070    0.1936    0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4065   -0.4052    0.8877 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5133   -0.8647   -0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9245    0.1070   -1.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.4786   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.7297   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.5518   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.4389    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4699    0.0870    0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1699   -0.2216    1.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.6850    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.8260    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -1.0170    2.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4082   -1.6706    3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -1.7875    2.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -1.2418    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816   -0.0802    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   -2.1112    1.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1940   -1.9073    1.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6664   -1.5291    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454   -1.0757   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   -0.9511   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8988   -0.7483   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1021   -0.9087   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3102   -0.6162   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3208   -0.1536   -2.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1384    0.0177   -3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9201   -0.2819   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7283   -0.1192   -3.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    1.8225   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.9196    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.9012   -0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    1.1698   -0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1921    0.2054    0.3162 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6759    0.3597    0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3652    0.2811   -0.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4576    0.0525   -1.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371   -0.8458   -2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    0.7933   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    1.1006   -3.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    3.3039   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    4.5480   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    3.9921   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    2.8449    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.2894   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    0.3938    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -0.5849    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.2589    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.3411    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -1.5543    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -1.5450   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    1.4588   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.3577    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.3333    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.7527   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    1.0281   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -0.1149    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209   -0.0283    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.4266    4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -2.1040    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -0.8770    4.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -2.7917    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -3.1610    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5136   -1.1264    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8198   -2.8296    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0460   -1.2779    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2244   -0.7527   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2590    0.0790   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1674    0.3819   -4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    0.2207   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.0223   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    2.2070   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -0.8019    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    0.5533    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319   -0.4689    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    1.2957    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379   -0.5388   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8729    1.2713   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5612   -1.7630   -2.6460 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
  3  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  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 23 21  1  0  0  0  0
 31 26  1  0  0  0  0
 42 36  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  6  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  8 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  1  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 21 66  1  6  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  1  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 41 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C2=C([H])C([H])=C([H])C([H])=C2O[H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H39N7O9/c1-16(30-25(39)20-15-32(20)26(40)17-7-3-4-10-21(17)35)23(37)29-12-11-22(36)33(42)13-5-8-18(28-2)24(38)31-19-9-6-14-34(43)27(19)41/h3-4,7,10,16,18-20,28,35,42-43H,5-6,8-9,11-15H2,1-2H3,(H,29,37)(H,30,39)(H,31,38)/t16-,18+,19-,20+,32?/m0/s1

> <INCHI_KEY>
MSSLEZGTXPZRKM-HZYFQYOUSA-N

> <FORMULA>
C27H39N7O9

> <MOLECULAR_WEIGHT>
605.649

> <EXACT_MASS>
605.280925864

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.7846229478037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-5-{N-hydroxy-3-[(2S)-2-{[(2R)-1-(2-hydroxybenzoyl)aziridin-2-yl]formamido}propanamido]propanamido}-2-(methylamino)pentanamide

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-3.056209571495261

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.499847325024477

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.137479026183447

> <JCHEM_PKA_STRONGEST_BASIC>
7.701357137744271

> <JCHEM_POLAR_SURFACE_AREA>
220.71999999999997

> <JCHEM_REFRACTIVITY>
150.693

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-5-{N-hydroxy-3-[(2S)-2-{[(2R)-1-(2-hydroxybenzoyl)aziridin-2-yl]formamido}propanamido]propanamido}-2-(methylamino)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.0842    3.6461   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.5372    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    1.4155   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7070    0.1936    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.4052    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.8647   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    0.1070   -1.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.4786   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.7297   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.5518   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.4389    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.0870    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.2216    1.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.6850    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.8260    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -1.0170    2.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4082   -1.6706    3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -1.7875    2.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -1.2418    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816   -0.0802    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7748   -2.1112    1.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1940   -1.9073    1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6664   -1.5291    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6454   -1.0757   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5494   -0.9511   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8988   -0.7483   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1021   -0.9087   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3102   -0.6162   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3208   -0.1536   -2.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1384    0.0177   -3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9201   -0.2819   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7283   -0.1192   -3.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580    1.8225   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.9196    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.9012   -0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    1.1698   -0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1921    0.2054    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759    0.3597    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652    0.2811   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576    0.0525   -1.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371   -0.8458   -2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    0.7933   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    1.1006   -3.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    3.3039   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    4.5480   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    3.9921   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    2.8449    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.2894   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    0.3938    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -0.5849    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.2589    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.3411    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -1.5543    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -1.5450   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    1.4588   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.3577    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.3333    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.7527   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    1.0281   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -0.1149    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209   -0.0283    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.4266    4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -2.1040    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -0.8770    4.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -2.7917    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -3.1610    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5136   -1.1264    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8198   -2.8296    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0460   -1.2779    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2244   -0.7527   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2590    0.0790   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1674    0.3819   -4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    0.2207   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.0223   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    2.2070   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -0.8019    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    0.5533    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319   -0.4689    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    1.2957    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379   -0.5388   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8729    1.2713   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5612   -1.7630   -2.6460 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
  3 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 23 21  1  0
 31 26  1  0
 42 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  6
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 16 61  1  1
 17 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 21 66  1  6
 22 67  1  0
 22 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 35 74  1  0
 36 75  1  1
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 41 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.084   3.646  -0.621  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.060   2.537   0.332  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.777   1.416  -0.262  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.707   0.194   0.560  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.406  -0.405   0.888  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.513  -0.865  -0.169  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.925   0.107  -1.027  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.406   0.479  -2.227  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.660   0.730  -0.667  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.118   1.552  -1.442  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.037   0.439   0.604  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.470   0.087   0.261  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.170  -0.222   1.490  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.503  -0.685   1.351  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.045  -0.826   0.201  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.266  -1.017   2.602  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.408  -1.671   3.628  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.397  -1.788   2.155  0.00  0.00           N+0
HETATM   19  C   UNK     0      -6.705  -1.242   2.152  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.882  -0.080   2.552  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.775  -2.111   1.659  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.194  -1.907   1.877  0.00  0.00           C+0
HETATM   23  N   UNK     0      -8.666  -1.529   0.613  0.00  0.00           N+0
HETATM   24  C   UNK     0      -8.645  -1.076  -0.735  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.549  -0.951  -1.389  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.899  -0.748  -1.382  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.102  -0.909  -0.729  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.310  -0.616  -1.338  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.321  -0.154  -2.626  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.138   0.018  -3.305  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.920  -0.282  -2.677  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.728  -0.119  -3.331  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.258   1.823  -0.212  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.550   2.920   0.276  0.00  0.00           O+0
HETATM   35  N   UNK     0       7.172   0.901  -0.730  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.603   1.170  -0.739  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.192   0.205   0.316  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.676   0.360   0.439  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.365   0.281  -0.883  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.458   0.053  -1.979  0.00  0.00           N+0
HETATM   41  O   UNK     0      10.737  -0.846  -2.970  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.242   0.793  -2.017  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.753   1.101  -3.148  0.00  0.00           O+0
HETATM   44  H   UNK     0       4.590   3.304  -1.522  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.584   4.548  -0.168  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.066   3.992  -0.894  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.594   2.845   1.173  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.532   1.289  -1.329  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.242   0.394   1.554  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.412  -0.585   0.107  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.827   0.259   1.618  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.599  -1.341   1.570  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.726  -1.554   0.281  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.159  -1.545  -0.846  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.352   1.459  -2.311  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.480  -0.358   1.144  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.003   1.333   1.280  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.481  -0.753  -0.442  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.894   1.028  -0.192  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.735  -0.115   2.426  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.621  -0.028   2.989  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.929  -2.427   4.239  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.472  -2.104   3.211  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.051  -0.877   4.344  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.224  -2.792   1.824  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.419  -3.161   1.383  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.514  -1.126   2.614  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.820  -2.830   1.966  0.00  0.00           H+0
HETATM   69  H   UNK     0     -11.046  -1.278   0.297  0.00  0.00           H+0
HETATM   70  H   UNK     0     -13.224  -0.753  -0.813  0.00  0.00           H+0
HETATM   71  H   UNK     0     -13.259   0.079  -3.114  0.00  0.00           H+0
HETATM   72  H   UNK     0     -11.167   0.382  -4.319  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.662   0.221  -4.278  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.868  -0.022  -1.142  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.858   2.207  -0.453  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.874  -0.802   0.013  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.712   0.553   1.277  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.032  -0.469   1.095  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.911   1.296   0.971  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.138  -0.539  -0.884  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.873   1.271  -1.054  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.561  -1.763  -2.646  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47                                                  
CONECT    3    2    4   33   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   55                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   56   57                                             
CONECT   12   11   13   58   59                                             
CONECT   13   12   14   60                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   61                                             
CONECT   17   16   62   63   64                                             
CONECT   18   16   19   65                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   21                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   69                                                  
CONECT   28   27   29   70                                                  
CONECT   29   28   30   71                                                  
CONECT   30   29   31   72                                                  
CONECT   31   30   32   26                                                  
CONECT   32   31   73                                                       
CONECT   33    3   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   74                                                  
CONECT   36   35   37   42   75                                             
CONECT   37   36   38   76   77                                             
CONECT   38   37   39   78   79                                             
CONECT   39   38   40   80   81                                             
CONECT   40   39   41   42                                                  
CONECT   41   40   82                                                       
CONECT   42   40   43   36                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   41                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    4.0842    3.6461   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.5372    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6599    0.7297   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.5518   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5026   -0.6850    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4082   -1.6706    3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1921    0.2054    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5136   -1.1264    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8198   -2.8296    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2244   -0.7527   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3S)-1-Hydroxy-2-oxopiperidin-3-yl]-5-(N-hydroxy-3-{[(2S)-1-hydroxy-2-({hydroxy[(2R)-1-(2-hydroxybenzoyl)aziridin-2-yl]methylidene}amino)propylidene]amino}propanamido)-2-(methylamino)pentanimidate	Generator

Chemical Formula

C₂₇H₃₉N₇O₉

Average Mass

605.6490 Da

Monoisotopic Mass

605.28093 Da

IUPAC Name

(2R)-N-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-5-{N-hydroxy-3-[(2S)-2-{[(2R)-1-(2-hydroxybenzoyl)aziridin-2-yl]formamido}propanamido]propanamido}-2-(methylamino)pentanamide

Traditional Name

(2R)-N-[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-5-{N-hydroxy-3-[(2S)-2-{[(2R)-1-(2-hydroxybenzoyl)aziridin-2-yl]formamido}propanamido]propanamido}-2-(methylamino)pentanamide

CAS Registry Number

Not Available

SMILES

CNC(CCCN(O)C(=O)CCNC(=O)[C@H](C)NC(=O)[C@H]1CN1C(=O)C1=CC=CC=C1O)C(=O)N[C@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C27H39N7O9/c1-16(30-25(39)20-15-32(20)26(40)17-7-3-4-10-21(17)35)23(37)29-12-11-22(36)33(42)13-5-8-18(28-2)24(38)31-19-9-6-14-34(43)27(19)41/h3-4,7,10,16,18-20,28,35,42-43H,5-6,8-9,11-15H2,1-2H3,(H,29,37)(H,30,39)(H,31,38)/t16-,18?,19-,20+,32?/m0/s1

InChI Key

MSSLEZGTXPZRKM-HZYFQYOUSA-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
Actinomadura madurae	NPAtlas	15112961

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	0.12	ALOGPS
logP	-3.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	7.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.72 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	150.69 m³·mol⁻¹	ChemAxon
Polarizability	62.78 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

NPAtlas ID

NPA002824

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Madurastatin A1 (NP0005307)

MOL for NP0005307 (Madurastatin A1)

3D MOL for NP0005307 (Madurastatin A1)

3D SDF for NP0005307 (Madurastatin A1)

3D-SDF for NP0005307 (Madurastatin A1)

PDB for NP0005307 (Madurastatin A1)

3D PDB for NP0005307 (Madurastatin A1)

SMILES for NP0005307 (Madurastatin A1)

INCHI for NP0005307 (Madurastatin A1)

Structure for NP0005307 (Madurastatin A1)

3D Structure for NP0005307 (Madurastatin A1)