NP-MRD: Showing NP-Card for Epoxomicin (NP0005006)

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Record Information

Version

2.0

Created at

2020-12-09 02:22:38 UTC

Updated at

2021-07-15 16:50:47 UTC

NP-MRD ID

NP0005006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epoxomicin

Provided By

NPAtlas

Description

Epoxomicin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Epoxomicin is found in bacterium. Epoxomicin was first documented in 1992 (PMID: 1468981). Based on a literature review a small amount of articles have been published on epoxomicin (PMID: 10468620) (PMID: 10843664) (PMID: 12705480) (PMID: 25666501).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

 89 89  0  0  0  0            999 V2000
    4.3347   -3.4533    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -2.2483    2.5000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4083    0.2699    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    0.5985    1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    1.2798   -0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9022    0.6765   -2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4582   -1.0015   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    0.6580   -3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.1507   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 89 89  0  0  0  0  0  0  0  0999 V2000
    4.3347   -3.4533    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -2.2483    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0207    1.4961   -3.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.6415   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -0.2601   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -1.0015   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    0.6580   -3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.1507   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -2.1882    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -2.0049   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -1.2522   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.0958    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    1.5772   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    0.8533   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    3.2656   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966    4.2855   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    2.8553    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    2.9245   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    3.6971   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    3.2387    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    4.6608   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1492    0.4472   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844   -0.5682   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3713    1.1770   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4354   -0.9679    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   -1.0944    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -4.1996   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.9390    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -4.6908    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -4.1192    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -4.1548   -0.7164 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 33 31  1  6
 33 34  1  0
 33 35  1  0
 35 36  1  0
 22 37  1  0
 37 38  1  0
 37 39  1  0
 36 33  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  1
  4 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  6
  6 50  1  0
  9 51  1  1
 10 52  1  6
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 21 67  1  0
 22 68  1  6
 25 69  1  0
 26 70  1  1
 27 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
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 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  6
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
M  END


  Mrv1652307012118003D          

 89 89  0  0  0  0            999 V2000
    4.3347   -3.4533    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -2.2483    2.5000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2323   -2.0570    1.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5061   -3.3470    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -2.0326    0.4242 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1550   -0.9852   -0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    0.2699    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    0.5985    1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    1.2798   -0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6857    2.6316   -0.2771 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3268    3.1617    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    3.5838   -0.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9559    3.7321   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    0.8397   -1.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    0.6765   -2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    0.5486   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070    0.0976   -2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    0.6869   -0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -2.0243   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -1.9057   -1.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -2.1247    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -2.1117   -0.4943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2595   -0.9522   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.1444    0.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -0.6525   -0.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    0.5659   -0.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5208    1.4218   -1.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0749    2.7780   -1.3221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3672    3.1397   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    3.6790   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    0.0430    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -0.6110    1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    0.0317    0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7027    0.3427   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256   -0.5768    1.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2781    0.7931    1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -3.4348   -0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3866   -3.8335    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -3.4740   -1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -3.1824    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -4.2085    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -3.9500    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -1.3696    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -2.4297    3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.2224    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -4.0493    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -3.9223    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -3.1664    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -3.0364    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.2084   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    1.3371    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    2.5997   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    4.2752    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.8648    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    2.7769    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    3.2334   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    4.5793   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    4.8138    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    3.5912   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    3.1580    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    1.4961   -3.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.6415   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -0.2601   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -1.0015   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    0.6580   -3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.1507   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -2.1882    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -2.0049   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -1.2522   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.0958    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    1.5772   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    0.8533   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3966    4.2855   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    2.8553    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    2.9245   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    3.6971   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    3.2387    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    4.6608   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1492    0.4472   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844   -0.5682   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3713    1.1770   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4354   -0.9679    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   -1.0944    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -4.1996   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.9390    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -4.6908    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -4.1192    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -4.1548   -0.7164 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 33  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  1  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  6  0  0  0
  6 50  1  0  0  0  0
  9 51  1  1  0  0  0
 10 52  1  6  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  6  0  0  0
 25 69  1  0  0  0  0
 26 70  1  1  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  6  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 37 85  1  6  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)[C@@]1(OC1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1

> <INCHI_KEY>
DOGIDQKFVLKMLQ-JTHVHQAWSA-N

> <FORMULA>
C28H50N4O7

> <MOLECULAR_WEIGHT>
554.729

> <EXACT_MASS>
554.367949966

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.070228174900095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-N-[(1S,2R)-2-hydroxy-1-{[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}propyl]-3-methyl-2-[(2S,3S)-3-methyl-2-(N-methylacetamido)pentanamido]pentanamide

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.7708585596666646

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.361151797823261

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89878152474236

> <JCHEM_PKA_STRONGEST_BASIC>
-1.462906720594634

> <JCHEM_POLAR_SURFACE_AREA>
157.44

> <JCHEM_REFRACTIVITY>
146.05339999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epoxomicin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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  C   UNK     0       4.335  -3.453   1.958  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.643  -2.248   2.500  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.232  -2.057   1.908  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.506  -3.347   2.333  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -2.033   0.424  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.155  -0.985  -0.134  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.408   0.270   0.431  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.880   0.599   1.509  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.307   1.280  -0.201  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.686   2.632  -0.277  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.327   3.162   1.106  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.660   3.584  -0.939  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.956   3.732  -0.216  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.785   0.840  -1.489  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.902   0.677  -2.622  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.174   0.549  -1.695  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.707   0.098  -2.988  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.961   0.687  -0.726  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.018  -2.024  -0.242  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.024  -1.906  -1.534  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.243  -2.125   0.339  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.450  -2.112  -0.494  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.260  -0.952  -0.125  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.835  -0.144   0.761  0.00  0.00           O+0
HETATM   25  N   UNK     0      -3.508  -0.653  -0.688  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.312   0.566  -0.272  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.521   1.422  -1.413  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.075   2.778  -1.322  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.367   3.140  -0.782  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.028   3.679  -0.570  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.317   0.043   0.631  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.767  -0.611   1.627  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.749   0.032   0.732  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.703   0.343  -0.402  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.426  -0.577   1.928  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.278   0.793   1.929  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.126  -3.435  -0.359  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.387  -3.833   1.074  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.281  -3.474  -1.138  0.00  0.00           O+0
HETATM   40  H   UNK     0       5.163  -3.182   1.259  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.668  -4.208   1.561  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.875  -3.950   2.820  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.268  -1.370   2.471  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.439  -2.430   3.602  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.748  -1.222   2.398  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.210  -4.049   2.869  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.125  -3.922   1.483  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.705  -3.166   3.057  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.825  -3.036   0.178  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.615  -1.208  -1.051  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.196   1.337   0.495  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.756   2.600  -0.871  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.328   4.275   1.014  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.301   2.865   1.365  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.018   2.777   1.860  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.887   3.233  -1.967  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.147   4.579  -1.092  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.031   4.814   0.105  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.840   3.591  -0.904  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.064   3.158   0.706  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.021   1.496  -3.365  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.835   0.642  -2.364  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.151  -0.260  -3.166  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.458  -1.002  -3.067  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.277   0.658  -3.849  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.813   0.151  -2.969  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.417  -2.188   1.366  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.140  -2.005  -1.558  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.923  -1.252  -1.407  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.517   1.096   0.389  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.467   1.577  -1.884  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.001   0.853  -2.304  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.024   3.266  -2.372  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.397   4.285  -0.725  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.536   2.855   0.279  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.228   2.925  -1.453  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.094   3.697  -1.159  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.881   3.239   0.436  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.511   4.661  -0.449  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.149   0.447  -1.345  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.384  -0.568  -0.444  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.371   1.177  -0.236  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.435  -0.968   1.811  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.790  -1.094   2.673  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.432  -4.200  -0.787  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.281  -2.939   1.740  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.780  -4.691   1.396  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.470  -4.119   1.133  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.881  -4.155  -0.716  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4    5   45                                             
CONECT    4    3   46   47   48                                             
CONECT    5    3    6   19   49                                             
CONECT    6    5    7   50                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   51                                             
CONECT   10    9   11   12   52                                             
CONECT   11   10   53   54   55                                             
CONECT   12   10   13   56   57                                             
CONECT   13   12   58   59   60                                             
CONECT   14    9   15   16                                                  
CONECT   15   14   61   62   63                                             
CONECT   16   14   17   18                                                  
CONECT   17   16   64   65   66                                             
CONECT   18   16                                                            
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   67                                                  
CONECT   22   21   23   37   68                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   69                                                  
CONECT   26   25   27   31   70                                             
CONECT   27   26   28   71   72                                             
CONECT   28   27   29   30   73                                             
CONECT   29   28   74   75   76                                             
CONECT   30   28   77   78   79                                             
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33   80   81   82                                             
CONECT   35   33   36   83   84                                             
CONECT   36   35   33                                                       
CONECT   37   22   38   39   85                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   89                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  178    0
END

RDKit          3D

89 89  0  0  0  0  0  0  0  0999 V2000
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 39 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S)-2-[Acetyl(methyl)amino]-N-[(2S,3S)-1-{[(2S,3R)-3-hydroxy-1-({(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}amino)-1-oxobutan-2-yl]amino}-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide	ChEBI

Chemical Formula

C₂₈H₅₀N₄O₇

Average Mass

554.7290 Da

Monoisotopic Mass

554.36795 Da

IUPAC Name

(2S,3S)-N-[(1S,2R)-2-hydroxy-1-{[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}propyl]-3-methyl-2-[(2S,3S)-3-methyl-2-(N-methylacetamido)pentanamido]pentanamide

Traditional Name

epoxomicin

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

InChI Identifier

InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1

InChI Key

DOGIDQKFVLKMLQ-JTHVHQAWSA-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
Bacterium; sewage; soil	NPAtlas	1468981

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Acetamide
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

tripeptide (CHEBI:42265 )
morpholines (CHEBI:42265 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.14	ALOGPS
logP	1.77	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.44 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	146.05 m³·mol⁻¹	ChemAxon
Polarizability	61.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020434

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9401737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Epoxomicin

METLIN ID

Not Available

PubChem Compound

11226684

PDB ID

Not Available

ChEBI ID

42265

Good Scents ID

Not Available

References

General References

Hanada M, Sugawara K, Kaneta K, Toda S, Nishiyama Y, Tomita K, Yamamoto H, Konishi M, Oki T: Epoxomicin, a new antitumor agent of microbial origin. J Antibiot (Tokyo). 1992 Nov;45(11):1746-52. doi: 10.7164/antibiotics.45.1746. [PubMed:1468981 ]
Meng L, Mohan R, Kwok BH, Elofsson M, Sin N, Crews CM: Epoxomicin, a potent and selective proteasome inhibitor, exhibits in vivo antiinflammatory activity. Proc Natl Acad Sci U S A. 1999 Aug 31;96(18):10403-8. doi: 10.1073/pnas.96.18.10403. [PubMed:10468620 ]
Schwarz K, de Giuli R, Schmidtke G, Kostka S, van den Broek M, Kim KB, Crews CM, Kraft R, Groettrup M: The selective proteasome inhibitors lactacystin and epoxomicin can be used to either up- or down-regulate antigen presentation at nontoxic doses. J Immunol. 2000 Jun 15;164(12):6147-57. doi: 10.4049/jimmunol.164.12.6147. [PubMed:10843664 ]
Kwiatkowska M, Wojtczak A, Poplonska K, Teodorczyk M: The influence of epoxomicin, inhibitor of proteasomal proteolytic activity, on spermiogenesis in Chara vulgaris. Folia Histochem Cytobiol. 2003;41(1):51-4. [PubMed:12705480 ]
Hanikoglu F, Cort A, Ozben H, Hanikoglu A, Ozben T: Epoxomicin Sensitizes Resistant Osteosarcoma Cells to TRAIL Induced Apoptosis. Anticancer Agents Med Chem. 2015;15(4):527-33. doi: 10.2174/1871520615666150209111650. [PubMed:25666501 ]

Showing NP-Card for Epoxomicin (NP0005006)

MOL for NP0005006 (Epoxomicin)

3D MOL for NP0005006 (Epoxomicin)

3D SDF for NP0005006 (Epoxomicin)

3D-SDF for NP0005006 (Epoxomicin)

PDB for NP0005006 (Epoxomicin)

3D PDB for NP0005006 (Epoxomicin)

SMILES for NP0005006 (Epoxomicin)

INCHI for NP0005006 (Epoxomicin)

Structure for NP0005006 (Epoxomicin)

3D Structure for NP0005006 (Epoxomicin)