NP-MRD: Showing NP-Card for Chlorocatechelin B (NP0013483)

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Record Information

Version

1.0

Created at

2021-01-05 22:49:53 UTC

Updated at

2021-07-15 17:14:36 UTC

NP-MRD ID

NP0013483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorocatechelin B

Provided By

NPAtlas

Description

(2R)-2-{[(2R)-5-amino-2-{[(4-chloro-2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-5-(N-hydroxyformamido)pentanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Chlorocatechelin B is found in Streptomyces sp. It was first documented in 2014 (PMID: 25408968). Based on a literature review very few articles have been published on (2R)-2-{[(2R)-5-amino-2-{[(4-chloro-2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-5-(N-hydroxyformamido)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119363D          

 56 56  0  0  0  0            999 V2000
   -1.3283    3.8170   -3.0275 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2812    4.3938   -1.7062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7918    3.3724   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6971    2.1942   -0.6468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3096    1.1119    0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2927    0.0260    0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.3022    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.3508    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -1.3766    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.1320    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -3.1613    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -3.4268    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877   -4.7282    2.2279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -2.6688    3.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -2.9941    4.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.6634    3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -0.8958    4.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4760   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -0.5297    0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.7608   -1.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.0548   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2985    0.8262   -1.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5709    0.0373   -1.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7826   -0.8638   -0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0203   -1.5868   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.7818   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0533    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398   -1.6612   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -0.8613   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.7060   -3.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.7929   -2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.1405   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    4.0955   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    4.7274   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    5.2693   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    3.1884   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    3.9207    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    2.5734   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.7396   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.5119    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.4883   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9681   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -3.7474   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -2.5324    5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.0576    5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.4633   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.7123   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    1.5273   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    1.4012   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    0.8180   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9761   -1.6240   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.5115   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   -0.1001    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -1.9340   -3.9353 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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 16  9  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
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  5 40  1  1  0  0  0
  6 41  1  0  0  0  0
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 31 56  1  0  0  0  0
M  END

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -1.3283    3.8170   -3.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    4.3938   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    3.3724   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.1942   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    1.1119    0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2927    0.0260    0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.3022    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.3508    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -1.3766    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.1320    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -3.1613    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -3.4268    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877   -4.7282    2.2279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -2.6688    3.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -2.9941    4.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9856   -0.8958    4.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4760   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -0.5297    0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.7608   -1.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.0548   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2985    0.8262   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    0.0373   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -0.8638   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0493   -2.7818   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6016    5.2693   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9044    3.9207    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    2.5734   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.7396   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.5119    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.4883   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9681   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3503   -1.0576    5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.4633   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.7123   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  1  0
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 16  9  1  0
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  2 35  1  0
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 31 56  1  0
M  END


  Mrv1652306242119363D          

 56 56  0  0  0  0            999 V2000
   -1.3283    3.8170   -3.0275 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2812    4.3938   -1.7062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7918    3.3724   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6971    2.1942   -0.6468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3096    1.1119    0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2927    0.0260    0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.3022    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.3508    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -1.3766    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1031   -0.0548   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2985    0.8262   -1.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5709    0.0373   -1.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0203   -1.5868   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.7818   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0533    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398   -1.6612   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -0.8613   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.7060   -3.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.7929   -2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.1405   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    4.0955   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    4.7274   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    5.2693   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    3.1884   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    3.9207    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    2.5734   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.7396   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.5119    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.4883   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9681   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -3.7474   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -2.5324    5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.0576    5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.4633   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.7123   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    1.5273   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    1.4012   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    0.8180   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.5541   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -0.2721    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.6240   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.5115   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   -0.1001    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -1.9340   -3.9353 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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 16  9  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  1  0  0  0
  6 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  1  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013483

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H25ClN4O8/c19-11-6-5-10(14(25)15(11)26)16(27)21-12(3-1-7-20)17(28)22-13(18(29)30)4-2-8-23(31)9-24/h5-6,9,12-13,25-26,31H,1-4,7-8,20H2,(H,21,27)(H,22,28)(H,29,30)/t12-,13-/m1/s1

> <INCHI_KEY>
AIPMDKSFYQRSQQ-CHWSQXEVSA-N

> <FORMULA>
C18H25ClN4O8

> <MOLECULAR_WEIGHT>
460.87

> <EXACT_MASS>
460.1360915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.159898738429334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-5-amino-2-[(4-chloro-2,3-dihydroxyphenyl)formamido]pentanamido]-5-(N-hydroxyformamido)pentanoic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-2.4490692343163074

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.343641472616157

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0328839670450507

> <JCHEM_PKA_STRONGEST_BASIC>
9.604472161953527

> <JCHEM_POLAR_SURFACE_AREA>
202.51999999999998

> <JCHEM_REFRACTIVITY>
108.81589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-5-amino-2-[(4-chloro-2,3-dihydroxyphenyl)formamido]pentanamido]-5-(N-hydroxyformamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -1.3283    3.8170   -3.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    4.3938   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    3.3724   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.1942   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    1.1119    0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2927    0.0260    0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.3022    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.3508    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -1.3766    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.1320    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -3.1613    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -3.4268    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877   -4.7282    2.2279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -2.6688    3.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -2.9941    4.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.6634    3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -0.8958    4.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4760   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -0.5297    0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.7608   -1.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.0548   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2985    0.8262   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    0.0373   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -0.8638   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203   -1.5868   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.7818   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0533    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398   -1.6612   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -0.8613   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.7060   -3.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.7929   -2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.1405   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    4.0955   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    4.7274   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    5.2693   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    3.1884   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    3.9207    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    2.5734   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.7396   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.5119    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.4883   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9681   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -3.7474   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -2.5324    5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.0576    5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.4633   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.7123   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    1.5273   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    1.4012   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    0.8180   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.5541   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -0.2721    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.6240   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.5115   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   -0.1001    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -1.9340   -3.9353 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 16  9  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  6 41  1  0
 10 42  1  0
 11 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 31 56  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  N   UNK     0      -1.328   3.817  -3.027  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.281   4.394  -1.706  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.792   3.372  -0.685  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.697   2.194  -0.647  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.310   1.112   0.280  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.293   0.026   0.402  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.873  -0.302   1.640  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.547   0.351   2.687  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.848  -1.377   1.777  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.252  -2.132   0.706  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.185  -3.161   0.845  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.713  -3.427   2.077  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -6.888  -4.728   2.228  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -5.312  -2.669   3.171  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.887  -2.994   4.381  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.397  -1.663   3.020  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.986  -0.896   4.098  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.021   0.476  -0.107  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.235  -0.530   0.707  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.871   0.761  -1.123  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.103  -0.055  -1.244  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.299   0.826  -1.360  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.571   0.037  -1.471  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.783  -0.864  -0.261  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.020  -1.587  -0.431  0.00  0.00           N+0
HETATM   26  O   UNK     0       6.049  -2.782  -1.045  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.262  -1.053   0.051  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.340  -1.661  -0.086  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.931  -0.861  -2.477  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.877  -0.706  -3.182  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.830  -1.793  -2.944  0.00  0.00           O+0
HETATM   32  H   UNK     0      -0.539   4.141  -3.617  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.215   4.096  -3.474  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.289   4.727  -1.378  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.602   5.269  -1.688  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.255   3.188  -0.827  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.904   3.921   0.330  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.737   2.573  -0.417  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.767   1.740  -1.676  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.148   1.512   1.324  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.543  -0.488  -0.454  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.868  -1.968  -0.299  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.489  -3.747  -0.017  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.692  -2.532   5.252  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.350  -1.058   5.018  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.762   1.463  -1.847  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.123  -0.712  -0.343  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.418   1.527  -0.511  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.190   1.401  -2.306  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.397   0.818  -1.461  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.652  -0.554  -2.397  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.788  -0.272   0.674  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.976  -1.624  -0.200  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.842  -3.511  -0.391  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.238  -0.100   0.541  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.941  -1.934  -3.935  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    1    3   34   35                                             
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   18   40                                             
CONECT    6    5    7   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   44                                                       
CONECT   16   14   17    9                                                  
CONECT   17   16   45                                                       
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22   29   47                                             
CONECT   22   21   23   48   49                                             
CONECT   23   22   24   50   51                                             
CONECT   24   23   25   52   53                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   54                                                       
CONECT   27   25   28   55                                                  
CONECT   28   27                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   56                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   31                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

RDKit          3D

56 56  0  0  0  0  0  0  0  0999 V2000
   -1.3283    3.8170   -3.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    4.3938   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    3.3724   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.1942   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    1.1119    0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2927    0.0260    0.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.3022    1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.3508    2.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -1.3766    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.1320    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -3.1613    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -3.4268    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877   -4.7282    2.2279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -2.6688    3.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -2.9941    4.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.6634    3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -0.8958    4.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.4760   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -0.5297    0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.7608   -1.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.0548   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2985    0.8262   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    0.0373   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -0.8638   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203   -1.5868   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.7818   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0533    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398   -1.6612   -0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -0.8613   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.7060   -3.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.7929   -2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.1405   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    4.0955   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    4.7274   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    5.2693   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    3.1884   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    3.9207    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    2.5734   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.7396   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.5119    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -0.4883   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9681   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -3.7474   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -2.5324    5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.0576    5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.4633   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.7123   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    1.5273   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    1.4012   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    0.8180   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.5541   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -0.2721    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.6240   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.5115   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383   -0.1001    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -1.9340   -3.9353 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 16  9  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  6 41  1  0
 10 42  1  0
 11 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 31 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2R)-5-amino-2-{[(4-chloro-2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-5-(N-hydroxyformamido)pentanoate	Generator

Chemical Formula

C₁₈H₂₅ClN₄O₈

Average Mass

460.8700 Da

Monoisotopic Mass

460.13609 Da

IUPAC Name

(2R)-2-[(2R)-5-amino-2-[(4-chloro-2,3-dihydroxyphenyl)formamido]pentanamido]-5-(N-hydroxyformamido)pentanoic acid

Traditional Name

(2R)-2-[(2R)-5-amino-2-[(4-chloro-2,3-dihydroxyphenyl)formamido]pentanamido]-5-(N-hydroxyformamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

NCCC[C@@H](NC(=O)C1=C(O)C(O)=C(Cl)C=C1)C(=O)N[C@H](CCCN(O)C=O)C(O)=O

InChI Identifier

InChI=1S/C18H25ClN4O8/c19-11-6-5-10(14(25)15(11)26)16(27)21-12(3-1-7-20)17(28)22-13(18(29)30)4-2-8-23(31)9-24/h5-6,9,12-13,25-26,31H,1-4,7-8,20H2,(H,21,27)(H,22,28)(H,29,30)/t12-,13-/m1/s1

InChI Key

AIPMDKSFYQRSQQ-CHWSQXEVSA-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.	NPAtlas	25408968

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Salicylamide
Salicylic acid or derivatives
3-chlorocatechol
Benzoic acid or derivatives
Chlorocatechol
Benzamide
Catechol
2-chlorophenol
Benzoyl
3-chlorophenol
2-halophenol
3-halophenol
Chlorobenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Halobenzene
Fatty acyl
Fatty amide
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
N-acyl-amine
Vinylogous acid
Amino acid or derivatives
Hydroxamic acid
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-2.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	108.82 m³·mol⁻¹	ChemAxon
Polarizability	45.16 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

NPA003930

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kishimoto S, Nishimura S, Hattori A, Tsujimoto M, Hatano M, Igarashi M, Kakeya H: Chlorocatechelins A and B from Streptomyces sp.: new siderophores containing chlorinated catecholate groups and an acylguanidine structure. Org Lett. 2014 Dec 5;16(23):6108-11. doi: 10.1021/ol502964s. Epub 2014 Nov 19. [PubMed:25408968 ]

Showing NP-Card for Chlorocatechelin B (NP0013483)

MOL for NP0013483 (Chlorocatechelin B)

3D MOL for NP0013483 (Chlorocatechelin B)

3D SDF for NP0013483 (Chlorocatechelin B)

3D-SDF for NP0013483 (Chlorocatechelin B)

PDB for NP0013483 (Chlorocatechelin B)

3D PDB for NP0013483 (Chlorocatechelin B)

SMILES for NP0013483 (Chlorocatechelin B)

INCHI for NP0013483 (Chlorocatechelin B)

Structure for NP0013483 (Chlorocatechelin B)

3D Structure for NP0013483 (Chlorocatechelin B)