NP-MRD: Showing NP-Card for IC202C (NP0003214)

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Record Information

Version

1.0

Created at

2020-12-09 00:31:57 UTC

Updated at

2021-07-15 16:45:49 UTC

NP-MRD ID

NP0003214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

IC202C

Provided By

NPAtlas

Description

IC202C belongs to the class of organic compounds known as hydroxamic acids. Hydroxamic acids are compounds containing a hydroxamic acid functional group in which a hydroxylamine is inserted into a carboxylic acid. Its general structure is R-CO-NH-OH, with an R as an organic residue. Thus, IC202C is considered to be a fatty amide. IC202C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. IC202C is found in Streptoalloteichus. It was first documented in 1999 (PMID: 10726924). Based on a literature review a small amount of articles have been published on IC202C (PMID: 11217808) (PMID: 11592505) (PMID: 28267306) (PMID: 26389440).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 80 79  0  0  0  0            999 V2000
    7.6732   -3.6880    2.2898 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.7751   -4.0073    1.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1471   -3.4678   -0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1981   -1.9815   -0.2646 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1701   -1.3573    0.6569 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2947    0.1586    0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0448    0.8475    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    1.2758    1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440    1.0877   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    0.7114   -1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    1.7422   -0.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2226    2.0749   -1.6389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8902    2.7227   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.7630   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.2946   -2.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    3.9408   -2.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1053    2.9465   -2.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1340    1.8751   -3.3421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1526    0.8152   -3.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5405    1.2005   -3.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2065    2.0935   -2.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    3.4210   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0010    0.3078   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    2.4644   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9793    1.9901   -0.3701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1287    0.7160    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.0140    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7972   -0.9985    1.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2832   -1.2097    2.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8453   -2.5668    3.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4407   -2.9703    4.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0608    0.4966    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    2.1059    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    1.0980    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    2.6532    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    2.6773   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8333    3.2488   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    4.7521   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    4.4230   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.5348   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.5416   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    2.3522   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    1.3366   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.0021   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.2911   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.6038   -4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.2100   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    3.6156   -3.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    3.4715   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    2.6598    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297    1.8688   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    2.8299    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    0.8296    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9101   -1.1303    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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  2  0  0  0  0
 35 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  8 49  1  0  0  0  0
 11 50  1  0  0  0  0
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 12 52  1  0  0  0  0
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 15 54  1  0  0  0  0
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 36 80  1  0  0  0  0
M  END

     RDKit          3D

 80 79  0  0  0  0  0  0  0  0999 V2000
    7.6732   -3.6880    2.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -4.0073    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -3.4678   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -1.9815   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -1.3573    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    0.1586    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    0.8475    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    1.2758    1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4680    0.7114   -1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    1.7422   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.0749   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2963    2.7630   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.2946   -2.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    3.9408   -2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    2.9465   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2670    3.4210   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.5358   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5297    1.8688   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    2.8299    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    0.8296    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9101   -1.1303    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930   -1.9010    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -1.2069    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604   -0.4326    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387   -2.5254    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011   -3.3105    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7835   -2.2342    5.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659   -3.9646    4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -2.2620    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601   -5.3450    3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 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  2  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
M  END


  Mrv1652307012117073D          

 80 79  0  0  0  0            999 V2000
    7.6732   -3.6880    2.2898 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.7751   -4.0073    1.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1471   -3.4678   -0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1981   -1.9815   -0.2646 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1701   -1.3573    0.6569 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2947    0.1586    0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0448    0.8475    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    1.2758    1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440    1.0877   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    0.7114   -1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    1.7422   -0.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2226    2.0749   -1.6389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8902    2.7227   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.7630   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.2946   -2.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    3.9408   -2.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1053    2.9465   -2.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1340    1.8751   -3.3421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1526    0.8152   -3.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5405    1.2005   -3.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2065    2.0935   -2.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    3.4210   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.5358   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.3078   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    2.4644   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9793    1.9901   -0.3701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1287    0.7160    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.0140    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574    0.2071    0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972   -0.9985    1.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2832   -1.2097    2.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8453   -2.5668    3.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4407   -2.9703    4.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9575   -3.1012    4.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -4.2612    4.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441   -5.3663    4.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513   -4.3492    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   -3.3314    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -5.1343    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -3.6857    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -3.8357   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -3.9221   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -1.7729   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.5346   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.7861    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773   -1.5036    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981    0.2701   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608    0.4966    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    2.1059    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    1.0980    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    2.6532    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    2.6773   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.0980   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    3.2488   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    4.7521   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    4.4230   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.5348   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.5416   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    2.3522   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    1.3366   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.0021   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.2911   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.6038   -4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.2100   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    3.6156   -3.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    3.4715   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    2.6598    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297    1.8688   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    2.8299    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    0.8296    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9101   -1.1303    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930   -1.9010    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -1.2069    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604   -0.4326    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387   -2.5254    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011   -3.3105    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7835   -2.2342    5.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659   -3.9646    4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -2.2620    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601   -5.3450    3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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  2  0  0  0  0
 35 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  8 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 36 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H44N6O7/c24-14-4-1-8-18-28(35)22(32)12-11-21(31)26-16-6-3-9-19-29(36)23(33)13-10-20(30)25-15-5-2-7-17-27-34/h17,34-36H,1-16,18-19,24H2,(H,25,30)(H,26,31)/b27-17-

> <INCHI_KEY>
RPHCJSPQKSVBSH-UHFFFAOYSA-N

> <FORMULA>
C23H44N6O7

> <MOLECULAR_WEIGHT>
516.64

> <EXACT_MASS>
516.327147781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.07862628809434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[(5Z)-5-(hydroxyimino)pentyl]carbamoyl}propanamido)pentyl]butanediamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-3.120877816106333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.67460346304875

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08090724741373

> <JCHEM_PKA_STRONGEST_BASIC>
10.102152772727694

> <JCHEM_POLAR_SURFACE_AREA>
197.88999999999996

> <JCHEM_REFRACTIVITY>
134.71789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[(5Z)-5-(hydroxyimino)pentyl]carbamoyl}propanamido)pentyl]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 79  0  0  0  0  0  0  0  0999 V2000
    7.6732   -3.6880    2.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -4.0073    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -3.4678   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -1.9815   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -1.3573    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    0.1586    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    0.8475    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    1.2758    1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440    1.0877   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    0.7114   -1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    1.7422   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.0749   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    2.7227   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.7630   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.2946   -2.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    3.9408   -2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    2.9465   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.8751   -3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    0.8152   -3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.2005   -3.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    2.0935   -2.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    3.4210   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.5358   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.3078   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    2.4644   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793    1.9901   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    0.7160    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.0140    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574    0.2071    0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972   -0.9985    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2832   -1.2097    2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453   -2.5668    3.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -2.9703    4.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -3.1012    4.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -4.2612    4.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441   -5.3663    4.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513   -4.3492    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   -3.3314    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -5.1343    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -3.6857    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -3.8357   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -3.9221   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -1.7729   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.5346   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -1.7861    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773   -1.5036    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981    0.2701   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608    0.4966    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    2.1059    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    1.0980    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    2.6532    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    2.6773   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.0980   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    3.2488   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    4.7521   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    4.4230   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.5348   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.5416   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    2.3522   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    1.3366   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.0021   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.2911   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.6038   -4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.2100   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    3.6156   -3.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    3.4715   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    2.6598    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297    1.8688   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    2.8299    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    0.8296    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9101   -1.1303    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930   -1.9010    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -1.2069    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604   -0.4326    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387   -2.5254    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011   -3.3105    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7835   -2.2342    5.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659   -3.9646    4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -2.2620    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601   -5.3450    3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 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  2  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  N   UNK     0       7.673  -3.688   2.290  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.775  -4.007   1.220  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.147  -3.468  -0.117  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.198  -1.982  -0.265  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.170  -1.357   0.657  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.295   0.159   0.430  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.045   0.848   0.614  0.00  0.00           N+0
HETATM    8  O   UNK     0       6.756   1.276   1.876  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.144   1.088  -0.435  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.468   0.711  -1.620  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.839   1.742  -0.288  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.223   2.075  -1.639  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.890   2.723  -1.505  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.296   2.763  -0.375  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.303   3.295  -2.659  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.032   3.941  -2.671  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.105   2.946  -2.333  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.134   1.875  -3.342  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.153   0.815  -3.326  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.541   1.200  -3.623  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.207   2.094  -2.762  0.00  0.00           N+0
HETATM   22  O   UNK     0      -3.267   3.421  -2.958  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.947   1.536  -1.641  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   0.308  -1.470  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.623   2.464  -0.723  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.979   1.990  -0.370  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.129   0.716   0.316  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.187  -0.014   0.724  0.00  0.00           O+0
HETATM   29  N   UNK     0      -7.457   0.207   0.568  0.00  0.00           N+0
HETATM   30  C   UNK     0      -7.797  -0.999   1.187  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.283  -1.210   2.606  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.845  -2.567   3.032  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.441  -2.970   4.415  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.957  -3.101   4.508  0.00  0.00           C+0
HETATM   35  N   UNK     0      -5.409  -4.261   4.361  0.00  0.00           N+0
HETATM   36  O   UNK     0      -6.144  -5.366   4.125  0.00  0.00           O+0
HETATM   37  H   UNK     0       8.451  -4.349   2.405  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.238  -3.331   3.148  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.714  -5.134   1.136  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.721  -3.686   1.484  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.203  -3.836  -0.332  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.517  -3.922  -0.938  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.547  -1.773  -1.314  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.169  -1.535  -0.170  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.164  -1.786   0.581  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.877  -1.504   1.747  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.698   0.270  -0.599  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.061   0.497   1.183  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.216   2.106   2.113  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.130   1.098   0.266  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.999   2.653   0.320  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.862   2.677  -2.277  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.034   1.098  -2.176  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.833   3.249  -3.593  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.014   4.752  -1.915  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.824   4.423  -3.646  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.229   2.535  -1.323  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.967   3.542  -2.128  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.053   2.352  -4.380  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.878   1.337  -3.255  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.888  -0.002  -4.098  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.073   0.291  -2.312  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.524   1.604  -4.695  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.141   0.210  -3.704  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.757   3.616  -3.805  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.730   3.471  -1.241  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.975   2.660   0.168  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.530   1.869  -1.371  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.508   2.830   0.152  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.269   0.830   0.234  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.910  -1.130   1.269  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.493  -1.901   0.561  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.183  -1.207   2.663  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.660  -0.433   3.290  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.939  -2.525   2.951  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.501  -3.311   2.284  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.784  -2.234   5.178  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.866  -3.965   4.684  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.317  -2.262   4.693  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.960  -5.345   3.509  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1    3   39   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6   45   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   49                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   54                                                  
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   61   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   65                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   66   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   70                                                  
CONECT   30   29   31   71   72                                             
CONECT   31   30   32   73   74                                             
CONECT   32   31   33   75   76                                             
CONECT   33   32   34   77   78                                             
CONECT   34   33   35   79                                                  
CONECT   35   34   36                                                       
CONECT   36   35   80                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  158    0
END

RDKit          3D

80 79  0  0  0  0  0  0  0  0999 V2000
    7.6732   -3.6880    2.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -4.0073    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -3.4678   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -1.9815   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -1.3573    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    0.1586    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    0.8475    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    1.2758    1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440    1.0877   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    0.7114   -1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    1.7422   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.0749   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    2.7227   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.7630   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    3.2946   -2.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    3.9408   -2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    2.9465   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.8751   -3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    0.8152   -3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.2005   -3.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    2.0935   -2.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    3.4210   -2.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.5358   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.3078   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    2.4644   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793    1.9901   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    0.7160    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.0140    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574    0.2071    0.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972   -0.9985    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2832   -1.2097    2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453   -2.5668    3.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -2.9703    4.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -3.1012    4.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -4.2612    4.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441   -5.3663    4.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1301    1.0980    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8333    3.2488   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    4.7521   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    4.4230   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.5348   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.5416   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    2.3522   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    1.3366   -3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.0021   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.2911   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.6038   -4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.2100   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    3.6156   -3.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300    3.4715   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    2.6598    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297    1.8688   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    2.8299    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2689    0.8296    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4930   -1.9010    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -1.2069    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604   -0.4326    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387   -2.5254    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011   -3.3105    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7835   -2.2342    5.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659   -3.9646    4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9601   -5.3450    3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
IC 202C	MeSH
IC-202C	MeSH

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[(5Z)-5-(hydroxyimino)pentyl]carbamoyl}propanamido)pentyl]butanediamide

Traditional Name

N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[(5Z)-5-(hydroxyimino)pentyl]carbamoyl}propanamido)pentyl]succinamide

CAS Registry Number

Not Available

SMILES

NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCC=NO

InChI Identifier

InChI=1S/C23H44N6O7/c24-14-4-1-8-18-28(35)22(32)12-11-21(31)26-16-6-3-9-19-29(36)23(33)13-10-20(30)25-15-5-2-7-17-27-34/h17,34-36H,1-16,18-19,24H2,(H,25,30)(H,26,31)

InChI Key

RPHCJSPQKSVBSH-UHFFFAOYSA-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
Streptoalloteichus	NPAtlas	10726924

Species Where Detected

Species Name	Source	Reference
Streptoalloteichus sp. 1454-19	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxamic acids. Hydroxamic acids are compounds containing a hydroxamic acid functional group in which a hydroxylamine is inserted into a carboxylic acid. Its general structure is R-CO-NH-OH, with an R as an organic residue.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Hydroxamic acids

Alternative Parents

Substituents

Amino acid or derivatives
Hydroxamic acid
Aldoxime
Carboximidic acid
Carboximidic acid derivative
Oxime
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary amino compound (CHEBI:66067 )
hydroxamic acid (CHEBI:66067 )
aliphatic aldoxime (CHEBI:66067 )

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	1.3	ALOGPS
logP	-3.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	10.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.89 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	134.72 m³·mol⁻¹	ChemAxon
Polarizability	56.08 Å³	ChemAxon
Number of Rings	0	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

NPA013048

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015393

Chemspider ID

28533015

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

66067

Good Scents ID

Not Available

References

General References

Iijima M, Someno T, Ishizuka M, Sawa R, Naganawa H, Takeuchi T: IC202B and C, new siderophores with immunosuppressive activity produced by Streptoalloteichus sp. 1454-19. J Antibiot (Tokyo). 1999 Sep;52(9):775-80. doi: 10.7164/antibiotics.52.775. [PubMed:10726924 ]
Iijima M, Someno T, Amemiya M, Ishizuka M, Naganawa H, Takeuchi T: Biosynthesis of IC202C, a new siderophore with immunosuppressive activity. J Antibiot (Tokyo). 2000 Dec;53(12):1411-5. doi: 10.7164/antibiotics.53.1411. [PubMed:11217808 ]
Iijima M, Someno T, Ishizuka M, Takeuchi T: Inhibition of ribonucleotide reductase activity by IC202C. J Antibiot (Tokyo). 2001 Aug;54(8):682-3. doi: 10.7164/antibiotics.54.682. [PubMed:11592505 ]
Authors unspecified: Medicinal Mushrooms (PDQ(R)): Patient Version. 2002. [PubMed:28267306 ]
Authors unspecified: Nutrition in Cancer Care (PDQ(R)): Patient Version. 2002. [PubMed:26389440 ]

Showing NP-Card for IC202C (NP0003214)

MOL for NP0003214 (IC202C)

3D MOL for NP0003214 (IC202C)

3D SDF for NP0003214 (IC202C)

3D-SDF for NP0003214 (IC202C)

PDB for NP0003214 (IC202C)

3D PDB for NP0003214 (IC202C)

SMILES for NP0003214 (IC202C)

INCHI for NP0003214 (IC202C)

Structure for NP0003214 (IC202C)

3D Structure for NP0003214 (IC202C)