NP-MRD: Showing NP-Card for Rhodochelin (NP0009805)

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Record Information

Version

2.0

Created at

2021-01-05 19:23:39 UTC

Updated at

2021-07-15 17:04:18 UTC

NP-MRD ID

NP0009805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodochelin

Provided By

NPAtlas

Description

Rhodochelin is found in Rhodococcus jostii RHA1. Rhodochelin was first documented in 2011 (PMID: 21381663). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-3-{[(2S)-2-amino-5-(N-hydroxyformamido)pentanoyl]oxy}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxybutylidene]amino}-5-(N-hydroxyformamido)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106533D          

 73 73  0  0  0  0            999 V2000
    0.0906   -0.4976    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.7274    0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7335   -0.4541    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.3862   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -2.5612   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.0968   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3727    0.2592   -0.2562 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.8454   -2.0669    0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2920   -2.1343    0.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2326   -1.1454    0.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3097    0.1829    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.2805    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    0.4127   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -0.5342   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.0704   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3354    1.4935   -0.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.2686   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.6125   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.6828   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    4.2443   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.5836   -2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    6.3838   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3136    6.7007    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    4.5067   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    4.0553    0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -0.2229   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    0.7373   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.4701    0.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -1.6317    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2359   -2.8532   -0.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6716   -3.2296    0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5569   -2.1113   -0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9619   -2.4414   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6962   -2.1340    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -2.4072    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.7169    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -1.6770    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.8587    2.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -1.4814    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    0.1400    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.1035    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -1.8098    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.3247   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4792   -1.9330    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -3.1364    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1843   -1.0431    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8660    1.1245    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    1.4080   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.2410   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.9030    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.6173   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    6.0077   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    7.4261   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    7.6767    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    4.6488    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.2368    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.7520    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.6844   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -3.7506    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599   -3.5299    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -4.1655   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -1.9644   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3069   -1.2142    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4762   -4.0565   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -1.6351    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -1.0372    2.5347 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  2  0  0  0  0
  4  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  2 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 34 35  1  0  0  0  0
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 25 19  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
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  2 44  1  6  0  0  0
  6 45  1  6  0  0  0
  7 46  1  0  0  0  0
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  9 50  1  0  0  0  0
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 10 52  1  0  0  0  0
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 12 54  1  0  0  0  0
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 16 57  1  0  0  0  0
 20 58  1  0  0  0  0
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 29 63  1  0  0  0  0
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 33 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 40 73  1  0  0  0  0
M  END

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
    0.0906   -0.4976    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.7274    0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7335   -0.4541    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.3862   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -2.5612   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.0968   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3727    0.2592   -0.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -2.0669    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -2.1343    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   -1.1454    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7469    1.2805    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    0.4127   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -0.5342   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0619    2.2686   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.6125   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.6828   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    4.2443   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.5836   -2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    6.3838   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    5.8513   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    6.7007    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    4.5067   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  6
 16 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 24 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  6
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 35 71  1  0
 36 72  1  0
 40 73  1  0
M  END


  Mrv1652306242106533D          

 73 73  0  0  0  0            999 V2000
    0.0906   -0.4976    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.7274    0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7335   -0.4541    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.3862   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -2.5612   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.0968   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3727    0.2592   -0.2562 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.8454   -2.0669    0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2920   -2.1343    0.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2326   -1.1454    0.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3097    0.1829    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.2805    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    0.4127   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -0.5342   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.0704   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3354    1.4935   -0.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.2686   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.6125   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.6828   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    4.2443   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.5836   -2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    6.3838   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    5.8513   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    6.7007    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    4.5067   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    4.0553    0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -0.2229   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    0.7373   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.4701    0.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -1.6317    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2359   -2.8532   -0.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6716   -3.2296    0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5569   -2.1113   -0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9619   -2.4414   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816   -3.0601   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962   -2.1340    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -2.4072    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.7169    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -1.6770    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.8587    2.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -1.4814    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    0.1400    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.1035    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -1.8098    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.3247   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.8514   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.4672    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -1.9330    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -3.1364    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -3.1427    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -2.3516   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.0431    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -1.5847    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    1.1245    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    1.4080   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.2410   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.9030    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.6173   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    6.0077   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    7.4261   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    7.6767    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    4.6488    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.2368    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.7520    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.6844   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -3.7506    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599   -3.5299    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -4.1655   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -1.9644   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3069   -1.2142    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4762   -4.0565   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -1.6351    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -1.0372    2.5347 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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 25 19  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  6  0  0  0
  6 45  1  6  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 15 56  1  6  0  0  0
 16 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  6  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 40 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N5O12/c1-13(40-23(37)15(24)6-3-9-27(38)11-29)18(26-20(33)14-5-2-8-17(31)19(14)32)21(34)25-16(22(35)36)7-4-10-28(39)12-30/h2,5,8,11-13,15-16,18,31-32,38-39H,3-4,6-7,9-10,24H2,1H3,(H,25,34)(H,26,33)(H,35,36)/t13-,15-,16-,18-/m0/s1

> <INCHI_KEY>
JFONHXNWLVUYOJ-XGSMPJOYSA-N

> <FORMULA>
C23H33N5O12

> <MOLECULAR_WEIGHT>
571.54

> <EXACT_MASS>
571.212571523

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.688847855985955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S)-3-{[(2S)-2-amino-5-(N-hydroxyformamido)pentanoyl]oxy}-2-[(2,3-dihydroxyphenyl)formamido]butanamido]-5-(N-hydroxyformamido)pentanoic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-3.827200530221665

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.989482767287161

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8621180941901025

> <JCHEM_PKA_STRONGEST_BASIC>
7.039495722579774

> <JCHEM_POLAR_SURFACE_AREA>
269.35999999999996

> <JCHEM_REFRACTIVITY>
133.6966

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3S)-3-{[(2S)-2-amino-5-(N-hydroxyformamido)pentanoyl]oxy}-2-[(2,3-dihydroxyphenyl)formamido]butanamido]-5-(N-hydroxyformamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
    0.0906   -0.4976    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.7274    0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7335   -0.4541    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.3862   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -2.5612   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.0968   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3727    0.2592   -0.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -2.0669    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -2.1343    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   -1.1454    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    0.1829    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.2805    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    0.4127   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -0.5342   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.0704   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3354    1.4935   -0.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.2686   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.6125   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.6828   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    4.2443   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.5836   -2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    6.3838   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    5.8513   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    6.7007    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    4.5067   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    4.0553    0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -0.2229   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    0.7373   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.4701    0.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -1.6317    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2359   -2.8532   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716   -3.2296    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569   -2.1113   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9619   -2.4414   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816   -3.0601   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962   -2.1340    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -2.4072    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.7169    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -1.6770    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.8587    2.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -1.4814    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    0.1400    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.1035    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -1.8098    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.3247   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.8514   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.4672    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -1.9330    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -3.1364    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -3.1427    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -2.3516   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.0431    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -1.5847    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    1.1245    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    1.4080   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.2410   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.9030    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.6173   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    6.0077   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    7.4261   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    7.6767    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    4.6488    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.2368    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.7520    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.6844   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -3.7506    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599   -3.5299    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -4.1655   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -1.9644   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3069   -1.2142    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4762   -4.0565   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -1.6351    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -1.0372    2.5347 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 15 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 30 38  1  0
 38 39  2  0
 38 40  1  0
 25 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  6 45  1  6
  7 46  1  0
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 32 67  1  0
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 33 69  1  0
 33 70  1  0
 35 71  1  0
 36 72  1  0
 40 73  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       0.091  -0.498   1.894  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.351  -0.727   0.455  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.734  -0.454   0.191  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.618  -1.386  -0.258  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.242  -2.561  -0.464  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.080  -1.097  -0.539  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.373   0.259  -0.256  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.845  -2.067   0.278  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.292  -2.134   0.268  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.233  -1.145   0.759  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.310   0.183   0.274  0.00  0.00           N+0
HETATM   12  O   UNK     0       6.747   1.281   0.863  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.133   0.413  -0.878  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.758  -0.534  -1.435  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.532   0.070  -0.481  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.335   1.494  -0.365  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.062   2.269  -1.459  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.226   1.613  -2.558  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.312   3.683  -1.516  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.723   4.244  -2.716  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.002   5.584  -2.874  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.858   6.384  -1.769  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.446   5.851  -0.551  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.314   6.701   0.538  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.173   4.507  -0.420  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.227   4.055   0.803  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.942  -0.223  -0.128  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.770   0.737  -0.290  0.00  0.00           O+0
HETATM   29  N   UNK     0      -2.374  -1.470   0.360  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.805  -1.632   0.659  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.236  -2.853  -0.092  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.672  -3.230   0.055  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.557  -2.111  -0.437  0.00  0.00           C+0
HETATM   34  N   UNK     0      -7.962  -2.441  -0.321  0.00  0.00           N+0
HETATM   35  O   UNK     0      -8.582  -3.060  -1.343  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.696  -2.134   0.846  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.901  -2.407   0.953  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.005  -1.717   2.111  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.110  -1.677   2.989  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.311  -1.859   2.625  0.00  0.00           O+0
HETATM   41  H   UNK     0       0.108  -1.481   2.424  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.850   0.140   2.388  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.948  -0.104   1.982  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.227  -1.810   0.220  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.256  -1.325  -1.625  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.748   0.851  -0.884  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.033   0.467   0.724  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.479  -1.933   1.372  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.470  -3.136   0.025  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.652  -3.143   0.714  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.594  -2.352  -0.842  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.184  -1.043   1.904  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.306  -1.585   0.658  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.866   1.125   1.842  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.216   1.408  -1.269  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.343  -0.241  -1.551  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.502   1.903   0.557  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.841   3.617  -3.615  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.323   6.008  -3.817  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.064   7.426  -1.838  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.506   7.677   0.463  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.328   4.649   1.605  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.710  -2.237   0.507  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.328  -0.752   0.281  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.959  -2.684  -1.167  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.630  -3.751   0.205  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.860  -3.530   1.099  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.810  -4.165  -0.565  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.330  -1.964  -1.512  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.307  -1.214   0.167  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.476  -4.056  -1.319  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.179  -1.635   1.689  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.915  -1.037   2.535  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   15   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   45                                             
CONECT    7    6   46   47                                                  
CONECT    8    6    9   48   49                                             
CONECT    9    8   10   50   51                                             
CONECT   10    9   11   52   53                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   54                                                       
CONECT   13   11   14   55                                                  
CONECT   14   13                                                            
CONECT   15    2   16   27   56                                             
CONECT   16   15   17   57                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   60                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   61                                                       
CONECT   25   23   26   19                                                  
CONECT   26   25   62                                                       
CONECT   27   15   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   63                                                  
CONECT   30   29   31   38   64                                             
CONECT   31   30   32   65   66                                             
CONECT   32   31   33   67   68                                             
CONECT   33   32   34   69   70                                             
CONECT   34   33   35   36                                                  
CONECT   35   34   71                                                       
CONECT   36   34   37   72                                                  
CONECT   37   36                                                            
CONECT   38   30   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   73                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   40                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END

RDKit          3D

73 73  0  0  0  0  0  0  0  0999 V2000
    0.0906   -0.4976    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.7274    0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7335   -0.4541    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -1.3862   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -2.5612   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.0968   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3727    0.2592   -0.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -2.0669    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -2.1343    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   -1.1454    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    0.1829    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.2805    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    0.4127   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -0.5342   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.0704   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3354    1.4935   -0.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2260    1.6125   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    3.6828   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    4.2443   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    5.5836   -2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    6.3838   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3136    6.7007    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8052   -1.6317    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2359   -2.8532   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716   -3.2296    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569   -2.1113   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9619   -2.4414   -0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816   -3.0601   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962   -2.1340    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -2.4072    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.7169    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -1.6770    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.8587    2.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -1.4814    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    0.1400    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.1035    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -1.8098    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.3247   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.8514   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.4672    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -1.9330    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -3.1364    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -3.1427    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -2.3516   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.0431    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -1.5847    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    1.1245    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    1.4080   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.2410   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.9030    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    3.6173   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    6.0077   -3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    7.4261   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    7.6767    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    4.6488    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.2368    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.7520    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.6844   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -3.7506    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599   -3.5299    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -4.1655   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -1.9644   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3069   -1.2142    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4762   -4.0565   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -1.6351    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152   -1.0372    2.5347 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  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 15 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 30 38  1  0
 38 39  2  0
 38 40  1  0
 25 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  6 45  1  6
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  6
 16 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 24 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  6
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 35 71  1  0
 36 72  1  0
 40 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-3-{[(2S)-2-amino-5-(N-hydroxyformamido)pentanoyl]oxy}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxybutylidene]amino}-5-(N-hydroxyformamido)pentanoate	Generator

Chemical Formula

C₂₃H₃₃N₅O₁₂

Average Mass

571.5400 Da

Monoisotopic Mass

571.21257 Da

IUPAC Name

(2S)-2-[(2S,3S)-3-{[(2S)-2-amino-5-(N-hydroxyformamido)pentanoyl]oxy}-2-[(2,3-dihydroxyphenyl)formamido]butanamido]-5-(N-hydroxyformamido)pentanoic acid

Traditional Name

(2S)-2-[(2S,3S)-3-{[(2S)-2-amino-5-(N-hydroxyformamido)pentanoyl]oxy}-2-[(2,3-dihydroxyphenyl)formamido]butanamido]-5-(N-hydroxyformamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC(=O)[C@@H](N)CCCN(O)C=O)[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CCCN(O)C=O)C(O)=O

InChI Identifier

InChI=1S/C23H33N5O12/c1-13(40-23(37)15(24)6-3-9-27(38)11-29)18(26-20(33)14-5-2-8-17(31)19(14)32)21(34)25-16(22(35)36)7-4-10-28(39)12-30/h2,5,8,11-13,15-16,18,31-32,38-39H,3-4,6-7,9-10,24H2,1H3,(H,25,34)(H,26,33)(H,35,36)/t13?,15-,16-,18-/m0/s1

InChI Key

JFONHXNWLVUYOJ-XGSMPJOYSA-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
Rhodococcus jostii RHA1	NPAtlas	21381663

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	-1.2	ALOGPS
logP	-3.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	7.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.36 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	133.7 m³·mol⁻¹	ChemAxon
Polarizability	55.69 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

NPA008134

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28288673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bosello M, Robbel L, Linne U, Xie X, Marahiel MA: Biosynthesis of the siderophore rhodochelin requires the coordinated expression of three independent gene clusters in Rhodococcus jostii RHA1. J Am Chem Soc. 2011 Mar 30;133(12):4587-95. doi: 10.1021/ja1109453. Epub 2011 Mar 7. [PubMed:21381663 ]

Showing NP-Card for Rhodochelin (NP0009805)

MOL for NP0009805 (Rhodochelin)

3D MOL for NP0009805 (Rhodochelin)

3D SDF for NP0009805 (Rhodochelin)

3D-SDF for NP0009805 (Rhodochelin)

PDB for NP0009805 (Rhodochelin)

3D PDB for NP0009805 (Rhodochelin)

SMILES for NP0009805 (Rhodochelin)

INCHI for NP0009805 (Rhodochelin)

Structure for NP0009805 (Rhodochelin)

3D Structure for NP0009805 (Rhodochelin)