NP-MRD: Showing NP-Card for IC202D (NP0003618)

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Record Information

Version

1.0

Created at

2020-12-09 00:49:01 UTC

Updated at

2021-07-15 16:46:54 UTC

NP-MRD ID

NP0003618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

IC202D

Provided By

NPAtlas

Description

3-[(5-Aminopentyl)(hydroxy)carbamoyl]-N-(5-{N-hydroxy-3-[(5-oxopentyl)-C-hydroxycarbonimidoyl]propanamido}pentyl)propanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. IC202D is found in Streptoalloteichus. It was first documented in 2000 (PMID: 11217808). Based on a literature review very few articles have been published on 3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-(5-{N-hydroxy-3-[(5-oxopentyl)-C-hydroxycarbonimidoyl]propanamido}pentyl)propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 78 77  0  0  0  0            999 V2000
   11.1692   -2.2359    0.2263 N   0  0  2  0  0  0  0  0  0  0  0  0
   11.8168   -1.4076    1.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0825   -0.1337    1.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6845   -0.2344    1.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7304   -0.9900    1.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3705   -0.9345    1.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4279   -1.6647    0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.9868    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.0293   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.2045   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7747   -0.9164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9492   -0.7771   -1.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2273    0.1573   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0033    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    1.2416   -1.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.1250   -0.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0128    3.2046   -1.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0491    2.7264   -2.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1173    1.8998   -1.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8558    2.6407   -0.3898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8701    1.7547    0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.9689    1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    1.7533   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    2.5238   -1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.8829    0.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5372    1.1474   -0.6642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5947    0.2287   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -0.5850    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.3299   -0.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0206   -0.5048   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2427   -0.2191    1.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3358   -0.8567    1.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3031   -2.3363    2.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5514   -3.0209    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0093   -2.6114   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959   -3.2536    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643   -1.9162   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   -1.1680    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -1.9564    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    0.4541    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6962    0.4913    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519   -0.6845    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    0.8205    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -2.0736    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -0.5895    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425   -1.3779    2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    0.1499    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629   -3.3420    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -2.3148   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -2.5357   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.2364   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.2605   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    1.3552   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.5959    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    1.5031    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    3.7744   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.9766   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    2.0903   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    3.5888   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.9576   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.6040   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.9665    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    3.5332   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0110    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -0.1894   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    1.1597    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674    2.2057   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.9602   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    1.0453   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8507   -0.3228   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6657   -1.5641   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3649    0.9045    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2775   -0.4947    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3427   -0.3960    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3308   -0.4915    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3043   -2.6704    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0448   -2.6877    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740   -4.1052    0.7722 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
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 22 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   11.1692   -2.2359    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168   -1.4076    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0825   -0.1337    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845   -0.2344    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -0.9900    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -0.9345    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -1.6647    0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.9868    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.0293   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.2045   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7747   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -0.7771   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    0.1573   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0033    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    1.2416   -1.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.1250   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    3.2046   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    2.7264   -2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    1.8998   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.6407   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.7547    0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.9689    1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    1.7533   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    2.5238   -1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.8829    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372    1.1474   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    0.2287   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -0.5850    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.3299   -0.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0206   -0.5048   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2427   -0.2191    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3358   -0.8567    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3031   -2.3363    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5514   -3.0209    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0093   -2.6114   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959   -3.2536    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643   -1.9162   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   -1.1680    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -1.9564    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    0.4541    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6962    0.4913    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519   -0.6845    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    0.8205    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -2.0736    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -0.5895    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425   -1.3779    2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    0.1499    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629   -3.3420    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -2.3148   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -2.5357   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.2364   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.2605   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    1.3552   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.5959    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    1.5031    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    3.7744   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.9766   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    2.0903   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    3.5888   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.9576   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.6040   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.9665    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    3.5332   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0110    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -0.1894   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    1.1597    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674    2.2057   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.9602   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    1.0453   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8507   -0.3228   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6657   -1.5641   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3649    0.9045    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2775   -0.4947    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3427   -0.3960    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3308   -0.4915    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3043   -2.6704    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0448   -2.6877    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740   -4.1052    0.7722 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
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
M  END


  Mrv1652307012117103D          

 78 77  0  0  0  0            999 V2000
   11.1692   -2.2359    0.2263 N   0  0  2  0  0  0  0  0  0  0  0  0
   11.8168   -1.4076    1.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0825   -0.1337    1.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6845   -0.2344    1.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7304   -0.9900    1.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3705   -0.9345    1.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4279   -1.6647    0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.9868    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.0293   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.2045   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7747   -0.9164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9492   -0.7771   -1.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2273    0.1573   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0033    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    1.2416   -1.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.1250   -0.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0128    3.2046   -1.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0491    2.7264   -2.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1173    1.8998   -1.4873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8558    2.6407   -0.3898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8701    1.7547    0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.9689    1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    1.7533   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    2.5238   -1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.8829    0.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5372    1.1474   -0.6642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5947    0.2287   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -0.5850    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.3299   -0.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0206   -0.5048   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2427   -0.2191    1.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3358   -0.8567    1.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3031   -2.3363    2.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5514   -3.0209    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0093   -2.6114   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959   -3.2536    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643   -1.9162   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   -1.1680    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -1.9564    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    0.4541    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6962    0.4913    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519   -0.6845    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    0.8205    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -2.0736    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -0.5895    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425   -1.3779    2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    0.1499    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629   -3.3420    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -2.3148   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -2.5357   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.2364   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.2605   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    1.3552   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.5959    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    1.5031    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    3.7744   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.9766   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    2.0903   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    3.5888   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.9576   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.6040   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.9665    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    3.5332   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0110    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -0.1894   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    1.1597    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674    2.2057   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.9602   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    1.0453   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8507   -0.3228   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6657   -1.5641   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3649    0.9045    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2775   -0.4947    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3427   -0.3960    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3308   -0.4915    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3043   -2.6704    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0448   -2.6877    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740   -4.1052    0.7722 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
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 22 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003618

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H43N5O7/c24-14-4-1-7-17-27(34)22(32)12-10-20(30)25-15-5-2-8-18-28(35)23(33)13-11-21(31)26-16-6-3-9-19-29/h19,34-35H,1-18,24H2,(H,25,30)(H,26,31)

> <INCHI_KEY>
YIZLWMLZIYPRLH-UHFFFAOYSA-N

> <FORMULA>
C23H43N5O7

> <MOLECULAR_WEIGHT>
501.625

> <EXACT_MASS>
501.316248745

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.45211176012579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-3.13045253330156

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.67756232335479

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08191594894246

> <JCHEM_PKA_STRONGEST_BASIC>
10.218460616698755

> <JCHEM_POLAR_SURFACE_AREA>
182.36999999999998

> <JCHEM_REFRACTIVITY>
130.89619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   11.1692   -2.2359    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168   -1.4076    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0825   -0.1337    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845   -0.2344    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -0.9900    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -0.9345    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -1.6647    0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.9868    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.0293   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.2045   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7747   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -0.7771   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    0.1573   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0033    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    1.2416   -1.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.1250   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    3.2046   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    2.7264   -2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    1.8998   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.6407   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.7547    0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.9689    1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    1.7533   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    2.5238   -1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.8829    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372    1.1474   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    0.2287   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -0.5850    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.3299   -0.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0206   -0.5048   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2427   -0.2191    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3358   -0.8567    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3031   -2.3363    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5514   -3.0209    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0093   -2.6114   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959   -3.2536    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643   -1.9162   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   -1.1680    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -1.9564    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    0.4541    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6962    0.4913    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519   -0.6845    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149    0.8205    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -2.0736    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -0.5895    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425   -1.3779    2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    0.1499    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629   -3.3420    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -2.3148   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -2.5357   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.2364   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.2605   -2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    1.3552   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.5959    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    1.5031    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    3.7744   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    3.9766   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    2.0903   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    3.5888   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.9576   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.6040   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.9665    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    3.5332   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0110    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -0.1894   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    1.1597    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674    2.2057   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.9602   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    1.0453   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8507   -0.3228   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6657   -1.5641   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3649    0.9045    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2775   -0.4947    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3427   -0.3960    3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3308   -0.4915    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3043   -2.6704    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0448   -2.6877    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2740   -4.1052    0.7722 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
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  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      11.169  -2.236   0.226  0.00  0.00           N+0
HETATM    2  C   UNK     0      11.817  -1.408   1.190  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.082  -0.134   1.389  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.684  -0.234   1.880  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.730  -0.990   1.027  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.370  -0.935   1.750  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.428  -1.665   0.938  0.00  0.00           N+0
HETATM    8  O   UNK     0       6.261  -2.987   1.136  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.662  -1.029  -0.073  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.829   0.205  -0.239  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.695  -1.775  -0.916  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.949  -0.777  -1.768  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.227   0.157  -0.876  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.293  -0.003   0.360  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.455   1.242  -1.403  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.770   2.125  -0.494  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.013   3.205  -1.192  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.049   2.726  -2.125  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.117   1.900  -1.487  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.856   2.641  -0.390  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.870   1.755   0.150  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.527   0.969   1.174  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.153   1.753  -0.412  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.423   2.524  -1.387  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.263   0.883   0.069  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.537   1.147  -0.664  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.595   0.229  -0.114  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.296  -0.585   0.775  0.00  0.00           O+0
HETATM   29  N   UNK     0      -8.894   0.330  -0.635  0.00  0.00           N+0
HETATM   30  C   UNK     0     -10.021  -0.505  -0.176  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.243  -0.219   1.247  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.336  -0.857   1.993  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.303  -2.336   2.049  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.551  -3.021   0.793  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.009  -2.611  -0.233  0.00  0.00           O+0
HETATM   36  H   UNK     0      11.296  -3.254   0.359  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.264  -1.916  -0.753  0.00  0.00           H+0
HETATM   38  H   UNK     0      12.868  -1.168   0.926  0.00  0.00           H+0
HETATM   39  H   UNK     0      11.858  -1.956   2.153  0.00  0.00           H+0
HETATM   40  H   UNK     0      11.143   0.454   0.427  0.00  0.00           H+0
HETATM   41  H   UNK     0      11.696   0.491   2.104  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.652  -0.685   2.904  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.315   0.821   2.017  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.989  -2.074   1.048  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.559  -0.590   0.027  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.442  -1.378   2.758  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.097   0.150   1.836  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.063  -3.342   1.632  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.939  -2.315  -0.274  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.225  -2.536  -1.559  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.715  -0.236  -2.392  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.193  -1.260  -2.420  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.416   1.355  -2.443  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.524   2.596   0.181  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.123   1.503   0.162  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.756   3.774  -1.826  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.629   3.977  -0.482  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.443   2.090  -2.902  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.468   3.589  -2.655  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.719   0.958  -1.065  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.831   1.604  -2.282  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.166   2.966   0.415  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.375   3.533  -0.776  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.685   0.011   1.043  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.014  -0.189  -0.022  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.457   1.160   1.146  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.867   2.206  -0.550  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.470   0.960  -1.753  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.090   1.045  -1.402  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.851  -0.323  -0.859  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.666  -1.564  -0.348  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.365   0.905   1.337  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.277  -0.495   1.790  0.00  0.00           H+0
HETATM   74  H   UNK     0     -11.343  -0.396   3.023  0.00  0.00           H+0
HETATM   75  H   UNK     0     -12.331  -0.492   1.563  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.304  -2.670   2.485  0.00  0.00           H+0
HETATM   77  H   UNK     0     -12.045  -2.688   2.834  0.00  0.00           H+0
HETATM   78  H   UNK     0     -11.274  -4.105   0.772  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   38   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   48                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   53                                                  
CONECT   16   15   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   60   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   64                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   65   66                                             
CONECT   26   25   27   67   68                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   69                                                  
CONECT   30   29   31   70   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31   33   74   75                                             
CONECT   33   32   34   76   77                                             
CONECT   34   33   35   78                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  154    0
END

RDKit          3D

78 77  0  0  0  0  0  0  0  0999 V2000
   11.1692   -2.2359    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168   -1.4076    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0825   -0.1337    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845   -0.2344    1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -0.9900    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -0.9345    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -1.6647    0.9380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -2.9868    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.0293   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.2045   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7747   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -0.7771   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    0.1573   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0033    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    1.2416   -1.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    2.1250   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    3.2046   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    2.7264   -2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    1.8998   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.6407   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.7547    0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.9689    1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    1.7533   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    2.5238   -1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.8829    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372    1.1474   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    0.2287   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -0.5850    0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941    0.3299   -0.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0206   -0.5048   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2427   -0.2191    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3358   -0.8567    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3031   -2.3363    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5243    2.5959    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6285    3.9766   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    2.0903   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    3.5888   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6852    0.0110    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -0.1894   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2740   -4.1052    0.7722 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
3-[(5-Aminopentyl)(hydroxy)carbamoyl]-N-(5-{n-hydroxy-3-[(5-oxopentyl)-C-hydroxycarbonimidoyl]propanamido}pentyl)propanimidate	Generator

Chemical Formula

C₂₃H₄₃N₅O₇

Average Mass

501.6250 Da

Monoisotopic Mass

501.31625 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCC=O

InChI Identifier

InChI=1S/C23H43N5O7/c24-14-4-1-7-17-27(34)22(32)12-10-20(30)25-15-5-2-8-18-28(35)23(33)13-11-21(31)26-16-6-3-9-19-29/h19,34-35H,1-18,24H2,(H,25,30)(H,26,31)

InChI Key

YIZLWMLZIYPRLH-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	11217808

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Alpha-hydrogen aldehyde
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Hydroxamic acid
Carboxylic acid derivative
Aldehyde
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.25	ALOGPS
logP	-3.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.37 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	130.9 m³·mol⁻¹	ChemAxon
Polarizability	55.45 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

NPA007325

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8752748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10577363

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]

Showing NP-Card for IC202D (NP0003618)

MOL for NP0003618 (IC202D)

3D MOL for NP0003618 (IC202D)

3D SDF for NP0003618 (IC202D)

3D-SDF for NP0003618 (IC202D)

PDB for NP0003618 (IC202D)

3D PDB for NP0003618 (IC202D)

SMILES for NP0003618 (IC202D)

INCHI for NP0003618 (IC202D)

Structure for NP0003618 (IC202D)

3D Structure for NP0003618 (IC202D)