NP-MRD: Showing NP-Card for S56-P1 (NP0016086)

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Record Information

Version

2.0

Created at

2021-01-06 01:09:51 UTC

Updated at

2021-07-15 17:21:44 UTC

NP-MRD ID

NP0016086

Secondary Accession Numbers

None

Natural Product Identification

Common Name

S56-P1

Provided By

NPAtlas

Description

S56-P1 is found in Streptomyces sp. SoC090715LN-17. S56-P1 was first documented in 2017 (PMID: 28103675). Based on a literature review very few articles have been published on 3-{[(5-{[(2-amino-1-hydroxyethylidene)amino](carboxy)methyl}-3-{[(2E)-2-hydrazinylideneacetyl]oxy}-1-hydroxypyrrolidin-2-yl)methyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117263D          

 58 58  0  0  0  0            999 V2000
    5.7893   -2.3597    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.3907    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.7491    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.1122    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.7658    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0235    1.2241   -1.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4966   -0.1241   -2.1799 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0368   -1.6335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2316   -0.3080   -1.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3928   -1.1402   -1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9766   -2.2674   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -3.5746   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7163   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -4.7173   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -4.6521    0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -5.8201    1.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.2146   -0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7004    1.1298   -0.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9512    2.2399    0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763    2.2331    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    3.3836    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    4.3926   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.3869    0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9580    2.1126    1.0457 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1825    1.9949    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.8268    2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    1.9509    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.9827   -1.1687 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1379    1.9357   -2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.9735    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    2.0912    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    2.9793    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.3495    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -1.9983   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.5212    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    0.2050   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.2583    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.9256   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.8197   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -1.9280   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.3953   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.1584   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -1.3616   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -5.6983   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -6.2290    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -6.3151    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.4000    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.3447   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.3441   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    3.1797   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    1.3811    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    4.1589    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939    3.6479   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8764    1.8388    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    2.1254    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.3073    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.6120   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    3.4753    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28  9  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  1  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  6  0  0  0
 10 43  1  6  0  0  0
 14 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
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 17 48  1  0  0  0  0
 18 49  1  6  0  0  0
 19 50  1  6  0  0  0
 20 51  1  0  0  0  0
 23 52  1  0  0  0  0
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 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 27 56  1  0  0  0  0
 29 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    5.7893   -2.3597    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.3907    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.7491    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.1122    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.7658    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0235    1.2241   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.1241   -2.1799 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0368   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.3080   -1.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3928   -1.1402   -1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9766   -2.2674   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -3.5746   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7163   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -4.7173   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -4.6521    0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -5.8201    1.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.2146   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    1.1298   -0.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9512    2.2399    0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763    2.2331    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    3.3836    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    4.3926   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.3869    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    2.1126    1.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.9949    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.8268    2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    1.9509    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1379    1.9357   -2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.9735    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    2.0912    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    2.9793    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.3495    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1261   -2.5212    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    0.2050   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.2583    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.9256   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.8197   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -1.9280   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.3953   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.1584   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -1.3616   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -5.6983   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7502   -0.4000    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.3447   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.3441   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    3.1797   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0903    3.4753    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
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 18 28  1  0
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  5 30  1  0
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 28  9  1  0
  1 33  1  0
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  9 42  1  6
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 24 55  1  0
 27 56  1  0
 29 57  1  0
 32 58  1  0
M  END


  Mrv1652306242117263D          

 58 58  0  0  0  0            999 V2000
    5.7893   -2.3597    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.3907    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.7491    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.1122    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.7658    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0235    1.2241   -1.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4966   -0.1241   -2.1799 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0368   -1.6335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2316   -0.3080   -1.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3928   -1.1402   -1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9766   -2.2674   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7163   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -4.7173   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -4.6521    0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -5.8201    1.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.2146   -0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9512    2.2399    0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763    2.2331    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    3.3836    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    4.3926   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.3869    0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9580    2.1126    1.0457 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1825    1.9949    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.8268    2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    1.9509    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.9827   -1.1687 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1379    1.9357   -2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.9735    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    2.0912    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    2.9793    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.3495    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -1.9983   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.5212    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    0.2050   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.2583    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.9256   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.8197   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -1.9280   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.3953   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.1584   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -1.3616   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -5.6983   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -6.2290    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -6.3151    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.4000    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.3447   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.3441   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    3.1797   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    1.3811    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    4.1589    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939    3.6479   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8764    1.8388    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    2.1254    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.3073    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.6120   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    3.4753    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28  9  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  1  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  6  0  0  0
 10 43  1  6  0  0  0
 14 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  6  0  0  0
 19 50  1  6  0  0  0
 20 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 27 56  1  0  0  0  0
 29 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016086

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1[C@@]([H])(C([H])([H])[C@]([H])(OC(=O)C(\[H])=N\N([H])[H])[C@]1([H])C([H])([H])SC([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)O[H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N6O9S/c1-7(23)20-8(15(26)27)5-32-6-10-11(31-13(25)4-19-18)2-9(22(10)30)14(16(28)29)21-12(24)3-17/h4,8-11,14,30H,2-3,5-6,17-18H2,1H3,(H,20,23)(H,21,24)(H,26,27)(H,28,29)/b19-4+/t8-,9+,10+,11+,14-/m1/s1

> <INCHI_KEY>
FPXJXUBJNVLMOH-RMOCHZDMSA-N

> <FORMULA>
C16H26N6O9S

> <MOLECULAR_WEIGHT>
478.48

> <EXACT_MASS>
478.148197615

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.024878441978174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-({[(2R,3S,5S)-5-[(R)-(2-aminoacetamido)(carboxy)methyl]-3-{[(2E)-2-hydrazinylideneacetyl]oxy}-1-hydroxypyrrolidin-2-yl]methyl}sulfanyl)-2-acetamidopropanoic acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.218053995659822

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5171797421605433

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.914893103805724

> <JCHEM_PKA_STRONGEST_BASIC>
8.139470678552495

> <JCHEM_POLAR_SURFACE_AREA>
246.96999999999997

> <JCHEM_REFRACTIVITY>
108.34209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-({[(2R,3S,5S)-5-[(R)-(2-aminoacetamido)(carboxy)methyl]-3-{[(2E)-2-hydrazinylideneacetyl]oxy}-1-hydroxypyrrolidin-2-yl]methyl}sulfanyl)-2-acetamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    5.7893   -2.3597    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.3907    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.7491    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.1122    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.7658    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0235    1.2241   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.1241   -2.1799 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0368   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.3080   -1.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3928   -1.1402   -1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9766   -2.2674   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -3.5746   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7163   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -4.7173   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -4.6521    0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -5.8201    1.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.2146   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    1.1298   -0.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9512    2.2399    0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763    2.2331    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    3.3836    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    4.3926   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.3869    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    2.1126    1.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.9949    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.8268    2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    1.9509    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.9827   -1.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    1.9357   -2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.9735    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    2.0912    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    2.9793    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.3495    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -1.9983   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.5212    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    0.2050   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.2583    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.9256   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.8197   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -1.9280   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.3953   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.1584   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -1.3616   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -5.6983   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -6.2290    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -6.3151    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.4000    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.3447   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.3441   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    3.1797   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    1.3811    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    4.1589    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939    3.6479   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8764    1.8388    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    2.1254    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.3073    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.6120   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    3.4753    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 18 28  1  0
 28 29  1  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 28  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  1
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  6
 10 43  1  6
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  6
 20 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 27 56  1  0
 29 57  1  0
 32 58  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       5.789  -2.360   0.562  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.664  -1.391   0.658  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.660  -1.749   1.306  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.681  -0.112   0.062  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.557   0.766   0.200  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.023   1.224  -1.151  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.497  -0.124  -2.180  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.067  -1.037  -1.634  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.232  -0.308  -1.756  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.393  -1.140  -1.269  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.977  -2.267  -0.530  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.368  -3.575  -0.805  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.143  -3.716  -1.783  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.937  -4.717  -0.043  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.145  -4.652   0.971  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.216  -5.820   1.646  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.076  -0.215  -0.285  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.700   1.130  -0.801  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.951   2.240   0.191  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.376   2.233   0.480  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.142   3.384   0.185  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.592   4.393  -0.320  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.594   3.387   0.476  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.958   2.113   1.046  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.183   1.995   1.442  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.755   1.827   2.545  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.198   1.951   1.387  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.311   0.983  -1.169  0.00  0.00           N+0
HETATM   29  O   UNK     0      -0.138   1.936  -2.164  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.004   1.974   0.945  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.183   2.091   1.347  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.094   2.979   1.192  0.00  0.00           O+0
HETATM   33  H   UNK     0       5.452  -3.349   0.194  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.645  -1.998  -0.016  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.126  -2.521   1.627  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.507   0.205  -0.482  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.781   0.258   0.801  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.208   1.926  -0.924  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.833   1.820  -1.618  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.975  -1.928  -2.327  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.267  -1.395  -0.596  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.380  -0.158  -2.878  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.059  -1.362  -2.095  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.289  -5.698  -0.323  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.445  -6.229   2.336  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.125  -6.315   1.496  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.750  -0.400   0.768  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.184  -0.345  -0.321  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.341   1.344  -1.691  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.599   3.180  -0.255  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.779   1.381   0.893  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.762   4.159   1.264  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.194   3.648  -0.422  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.876   1.839   0.598  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.018   2.125   2.084  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.671   1.307   1.998  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.665   1.612  -2.943  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.090   3.475   2.084  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   36                                                  
CONECT    5    4    6   30   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   40   41                                             
CONECT    9    8   10   28   42                                             
CONECT   10    9   11   17   43                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   45   46                                                  
CONECT   17   10   18   47   48                                             
CONECT   18   17   19   28   49                                             
CONECT   19   18   20   25   50                                             
CONECT   20   19   21   51                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   52   53                                             
CONECT   24   23   54   55                                                  
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   56                                                       
CONECT   28   18   29    9                                                  
CONECT   29   28   57                                                       
CONECT   30    5   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   58                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   27                                                            
CONECT   57   29                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

RDKit          3D

58 58  0  0  0  0  0  0  0  0999 V2000
    5.7893   -2.3597    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.3907    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.7491    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.1122    0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.7658    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0235    1.2241   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.1241   -2.1799 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0368   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.3080   -1.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3928   -1.1402   -1.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9766   -2.2674   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -3.5746   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7163   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -4.7173   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2158   -5.8201    1.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.2146   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    1.1298   -0.8007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9512    2.2399    0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3763    2.2331    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    3.3836    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    4.3926   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.3869    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580    2.1126    1.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.9949    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.8268    2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    1.9509    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.9827   -1.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    1.9357   -2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.9735    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    2.0912    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    2.9793    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.3495    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -1.9983   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.5212    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    0.2050   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.2583    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.9256   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.8197   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -1.9280   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.3953   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.1584   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -1.3616   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -5.6983   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -6.2290    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -6.3151    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.4000    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.3447   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.3441   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    3.1797   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    1.3811    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    4.1589    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939    3.6479   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8764    1.8388    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    2.1254    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.3073    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.6120   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    3.4753    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 18 28  1  0
 28 29  1  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 28  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  1
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  6
 10 43  1  6
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  6
 20 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 27 56  1  0
 29 57  1  0
 32 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-{[(5-{[(2-amino-1-hydroxyethylidene)amino](carboxy)methyl}-3-{[(2E)-2-hydrazinylideneacetyl]oxy}-1-hydroxypyrrolidin-2-yl)methyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-{[(5-{[(2-amino-1-hydroxyethylidene)amino](carboxy)methyl}-3-{[(2E)-2-hydrazinylideneacetyl]oxy}-1-hydroxypyrrolidin-2-yl)methyl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-{[(5-{[(2-amino-1-hydroxyethylidene)amino](carboxy)methyl}-3-{[(2E)-2-hydrazinylideneacetyl]oxy}-1-hydroxypyrrolidin-2-yl)methyl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₁₆H₂₆N₆O₉S

Average Mass

478.4800 Da

Monoisotopic Mass

478.14820 Da

IUPAC Name

(2S)-3-({[(2R,3S,5S)-5-[(R)-(2-aminoacetamido)(carboxy)methyl]-3-{[(2E)-2-hydrazinylideneacetyl]oxy}-1-hydroxypyrrolidin-2-yl]methyl}sulfanyl)-2-acetamidopropanoic acid

Traditional Name

(2S)-3-({[(2R,3S,5S)-5-[(R)-(2-aminoacetamido)(carboxy)methyl]-3-{[(2E)-2-hydrazinylideneacetyl]oxy}-1-hydroxypyrrolidin-2-yl]methyl}sulfanyl)-2-acetamidopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CSCC1C(CC(C(NC(=O)CN)C(O)=O)N1O)OC(=O)\C=N\N)C(O)=O

InChI Identifier

InChI=1S/C16H26N6O9S/c1-7(23)20-8(15(26)27)5-32-6-10-11(31-13(25)4-19-18)2-9(22(10)30)14(16(28)29)21-12(24)3-17/h4,8-11,14,30H,2-3,5-6,17-18H2,1H3,(H,20,23)(H,21,24)(H,26,27)(H,28,29)/b19-4+

InChI Key

FPXJXUBJNVLMOH-RMOCHZDMSA-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
Streptomyces sp. SoC090715LN-17	NPAtlas	28103675

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	-2.9	ALOGPS
logP	-6.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	8.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.97 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	108.34 m³·mol⁻¹	ChemAxon
Polarizability	45.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028368

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsuda K, Hasebe F, Shiwa Y, Kanesaki Y, Tomita T, Yoshikawa H, Shin-Ya K, Kuzuyama T, Nishiyama M: Genome Mining of Amino Group Carrier Protein-Mediated Machinery: Discovery and Biosynthetic Characterization of a Natural Product with Unique Hydrazone Unit. ACS Chem Biol. 2017 Jan 20;12(1):124-131. doi: 10.1021/acschembio.6b00818. Epub 2016 Nov 30. [PubMed:28103675 ]

Showing NP-Card for S56-P1 (NP0016086)

MOL for NP0016086 (S56-P1)

3D MOL for NP0016086 (S56-P1)

3D SDF for NP0016086 (S56-P1)

3D-SDF for NP0016086 (S56-P1)

PDB for NP0016086 (S56-P1)

3D PDB for NP0016086 (S56-P1)

SMILES for NP0016086 (S56-P1)

INCHI for NP0016086 (S56-P1)

Structure for NP0016086 (S56-P1)

3D Structure for NP0016086 (S56-P1)