NP-MRD: Showing NP-Card for Malleobactin A (NP0011901)

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Record Information

Version

1.0

Created at

2021-01-05 21:26:53 UTC

Updated at

2021-07-15 17:10:17 UTC

NP-MRD ID

NP0011901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malleobactin A

Provided By

NPAtlas

Description

Malleobactin A 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. Malleobactin A is found in Burkholderia mallei. It was first documented in 2013 (PMID: 23821334). Based on a literature review very few articles have been published on Malleobactin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

 84 83  0  0  0  0            999 V2000
   -9.1216   -2.1683    0.4907 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7320   -2.1209    0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4358   -0.9974   -0.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6280    0.3937   -0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9341    1.0291    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5235    0.8205    0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -0.2148    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.1235    2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.2472    0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8287   -1.6236    0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5188   -2.0852   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4504   -1.1718   -1.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4735   -0.0773   -2.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.9852   -2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.0902   -3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    1.5019   -4.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.2078    2.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.4285    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.8758    0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8633    0.8077    1.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.1033    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    1.5384    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9623    0.5432   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.8265   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0507   -0.6112   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8507   -1.8805   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3181   -1.4006   -0.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2876   -2.5299   -0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6146   -1.9257   -0.2799 N   0  3  0  0  0  4  0  0  0  0  0  0
   11.4820   -2.0748   -1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -1.1602    0.8440 O   0  5  0  0  0  1  0  0  0  0  0  0
    6.4140   -0.1206    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    1.1233    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    1.7595    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    2.3455   -0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1676    3.3010    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8664    1.7331   -2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    3.6471   -2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5779   -1.2392    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2004   -2.7006    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1570    2.1116    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9401    0.5494    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.5227    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -2.3109    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -2.4606   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.0729   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.8607   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.7263   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.8766   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.1235   -4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.7011    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.5739    3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    2.6856    3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.8886    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.5104    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.1927    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2792   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    1.3031   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291    0.0777   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.4718   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -2.5458    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0818   -3.2467    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723   -2.9478   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3457    1.6404    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.5886   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    4.0350   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    3.4396   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 24 25  2  0  0  0  0
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 26 27  1  0  0  0  0
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 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
 34 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
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  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  9 56  1  6  0  0  0
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 40 82  1  1  0  0  0
 41 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  CHG  2  34   1  36  -1
M  END

     RDKit          3D

 84 83  0  0  0  0  0  0  0  0999 V2000
   -9.1216   -2.1683    0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7320   -2.1209    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6280    0.3937   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7612   -0.2148    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.1235    2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.2472    0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3181   -1.4006   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876   -2.5299   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0167   -0.1235   -4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.7011    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9117    2.6856    3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.8886    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.5104    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.1927    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2792   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    1.3031   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291    0.0777   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.4718   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -2.5458    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4511   -0.7001   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422   -0.7760    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -3.2467    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723   -2.9478   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -0.7173    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    1.6404    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.5886   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    4.0350   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    3.4396   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  2  0
 26 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  9 56  1  6
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 20 66  1  1
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 26 71  1  6
 27 72  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  1
 41 83  1  0
 44 84  1  0
M  CHG  2  34   1  36  -1
M  END


  Mrv1652307012121573D          

 84 83  0  0  0  0            999 V2000
   -9.1216   -2.1683    0.4907 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7320   -2.1209    0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4358   -0.9974   -0.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6280    0.3937   -0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9341    1.0291    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5235    0.8205    0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -0.2148    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.1235    2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.2472    0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8287   -1.6236    0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5188   -2.0852   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4504   -1.1718   -1.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4735   -0.0773   -2.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.9852   -2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.0902   -3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    1.5019   -4.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.2078    2.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.4285    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.8758    0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    0.8807    2.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2126    2.4743    2.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7456    2.9026    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.8077    1.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.1033    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    1.5384    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.9119   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9623    0.5432   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.8265   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.7253   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507   -0.6112   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8507   -1.8805   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3181   -1.4006   -0.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2876   -2.5299   -0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6146   -1.9257   -0.2799 N   0  3  0  0  0  4  0  0  0  0  0  0
   11.4820   -2.0748   -1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -1.1602    0.8440 O   0  5  0  0  0  1  0  0  0  0  0  0
    6.4140   -0.1206    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    1.1233    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    1.7595    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    2.3455   -0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1676    3.3010    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    2.4153   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    1.7331   -2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    3.6471   -2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5779   -1.2392    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2004   -2.7006    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -2.4066    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -3.0478   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -1.1038   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8374   -1.1573   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    0.6054   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923    1.0768   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1570    2.1116    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3532    0.6602    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    1.6063    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.5494    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.5227    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -2.3109    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -2.4606   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.0729   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.8607   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.7263   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.8766   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.1235   -4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.7011    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.5739    3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    2.6856    3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.8886    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.5104    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.1927    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2792   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    1.3031   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291    0.0777   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.4718   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -2.5458    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4511   -0.7001   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422   -0.7760    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -3.2467    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723   -2.9478   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -0.7173    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    1.6404    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.5886   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    4.0350   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    3.4396   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 34 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  9 56  1  6  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  1  0  0  0  0
 17 65  1  0  0  0  0
 20 66  1  1  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  0  0  0  0
 26 71  1  6  0  0  0
 27 72  1  0  0  0  0
 30 73  1  6  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 81  1  0  0  0  0
 40 82  1  1  0  0  0
 41 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  CHG  2  34   1  36  -1
M  END
> <DATABASE_ID>
NP0011901

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H40N8O13/c24-7-1-2-8-25-19(36)15(6-3-9-30(42)13-34)27-21(38)16(11-32)28-22(39)17(18(35)23(40)41)29-20(37)14(26-12-33)5-4-10-31(43)44/h12-18,32,35,42H,1-11,24H2,(H,25,36)(H,26,33)(H,27,38)(H,28,39)(H,29,37)(H,40,41)/t14-,15-,16-,17+,18+/m0/s1

> <INCHI_KEY>
SFTPYNFMHUKKSK-NNPSNHGLSA-N

> <FORMULA>
C23H40N8O13

> <MOLECULAR_WEIGHT>
636.616

> <EXACT_MASS>
636.27148338

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.78288949997349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]nitro}-lambda1-oxidanyl

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-8.621219291145481

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.429387983460146

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.111858185087408

> <JCHEM_PKA_STRONGEST_BASIC>
9.995651090965165

> <JCHEM_POLAR_SURFACE_AREA>
332.96

> <JCHEM_REFRACTIVITY>
144.2437

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutylnitro]-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 83  0  0  0  0  0  0  0  0999 V2000
   -9.1216   -2.1683    0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7320   -2.1209    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -0.9974   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6280    0.3937   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    1.0291    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    0.8205    0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -0.2148    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.1235    2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.2472    0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8287   -1.6236    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -2.0852   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -1.1718   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -0.0773   -2.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.9852   -2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.0902   -3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    1.5019   -4.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.2078    2.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.4285    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.8758    0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    0.8807    2.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2126    2.4743    2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    2.9026    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.8077    1.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.1033    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    1.5384    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.9119   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9623    0.5432   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.8265   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.7253   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507   -0.6112   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8507   -1.8805   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181   -1.4006   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876   -2.5299   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -1.9257   -0.2799 N   0  0  0  0  0  4  0  0  0  0  0  0
   11.4820   -2.0748   -1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -1.1602    0.8440 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.4140   -0.1206    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    1.1233    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    1.7595    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    2.3455   -0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1676    3.3010    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    2.4153   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    1.7331   -2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    3.6471   -2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5779   -1.2392    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2004   -2.7006    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -2.4066    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -3.0478   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -1.1038   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8374   -1.1573   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    0.6054   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923    1.0768   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1570    2.1116    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3532    0.6602    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    1.6063    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.5494    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.5227    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -2.3109    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -2.4606   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.0729   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.8607   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.7263   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.8766   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.1235   -4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.7011    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.5739    3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    2.6856    3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.8886    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.5104    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.1927    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2792   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    1.3031   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291    0.0777   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.4718   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -2.5458    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4511   -0.7001   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422   -0.7760    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -3.2467    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723   -2.9478   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -0.7173    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    1.6404    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.5886   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    4.0350   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    3.4396   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  2  0
 26 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  9 56  1  6
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 20 66  1  1
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 26 71  1  6
 27 72  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  1
 41 83  1  0
 44 84  1  0
M  CHG  2  34   1  36  -1
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      -9.122  -2.168   0.491  0.00  0.00           N+0
HETATM    2  C   UNK     0      -7.732  -2.121   0.047  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.436  -0.997  -0.831  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.628   0.394  -0.488  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.934   1.029   0.664  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.524   0.821   0.707  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.761  -0.215   1.272  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.284  -1.123   2.005  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.350  -0.247   1.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.829  -1.624   0.549  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.519  -2.085  -0.784  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.450  -1.172  -1.737  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.474  -0.077  -2.685  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.599   0.985  -2.499  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.346  -0.090  -3.695  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.195   1.502  -4.098  0.00  0.00           O+0
HETATM   17  N   UNK     0      -2.517  -0.208   2.337  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.347   0.429   2.173  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.258   0.876   0.835  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.085   0.881   2.770  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.213   2.474   2.943  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.746   2.903   1.686  0.00  0.00           O+0
HETATM   23  N   UNK     0       0.863   0.808   1.667  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.135   1.103   1.424  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.959   1.538   2.207  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.659   0.912  -0.063  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.962   0.543  -0.164  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.570  -0.827  -0.193  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.861  -1.725  -0.123  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.051  -0.611  -0.255  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.851  -1.881  -0.377  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.318  -1.401  -0.315  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.288  -2.530  -0.445  0.00  0.00           C+0
HETATM   34  N   UNK     0      10.615  -1.926  -0.280  0.00  0.00           N+1
HETATM   35  O   UNK     0      11.482  -2.075  -1.083  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.800  -1.160   0.844  0.00  0.00           O-1
HETATM   37  N   UNK     0       6.414  -0.121   1.117  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.029   1.123   1.126  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.278   1.760   0.011  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.442   2.345  -0.574  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.168   3.301   0.052  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.340   2.415  -2.078  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.866   1.733  -2.838  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.028   3.647  -2.510  0.00  0.00           O+0
HETATM   45  H   UNK     0      -9.578  -1.239   0.561  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.200  -2.701   1.391  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.073  -2.407   0.857  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.708  -3.048  -0.658  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.292  -1.104  -1.072  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.837  -1.157  -1.875  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.759   0.605  -0.353  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.392   1.077  -1.405  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.157   2.112   0.662  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.353   0.660   1.658  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.918   1.606   0.197  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.940   0.549   0.441  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.758  -1.523   0.456  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.113  -2.311   1.321  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.540  -2.461  -0.391  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.979  -3.073  -0.968  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.748  -1.861  -2.662  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.187  -0.726  -1.388  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.067   0.877  -1.705  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.017  -0.124  -4.463  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.012  -0.701   3.053  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.273   0.574   3.678  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.912   2.686   3.709  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.773   2.889   3.114  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.091   3.510   1.317  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.385   0.193   0.843  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.902   0.279  -0.471  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.721   1.303  -0.253  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.329   0.078  -1.047  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.652  -2.472  -1.279  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.733  -2.546   0.540  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.451  -0.700  -1.173  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.442  -0.776   0.585  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.082  -3.247   0.350  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.172  -2.948  -1.442  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.220  -0.717   1.914  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.346   1.640   2.059  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.357   2.589  -0.268  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.462   4.035  -0.528  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.702   3.440  -3.236  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   56                                             
CONECT   10    9   11   57   58                                             
CONECT   11   10   12   59   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   63                                                       
CONECT   15   13   16   64                                                  
CONECT   16   15                                                            
CONECT   17    9   18   65                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23   66                                             
CONECT   21   20   22   67   68                                             
CONECT   22   21   69                                                       
CONECT   23   20   24   70                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   40   71                                             
CONECT   27   26   28   72                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37   73                                             
CONECT   31   30   32   74   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32   34   78   79                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   30   38   80                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38                                                            
CONECT   40   26   41   42   82                                             
CONECT   41   40   83                                                       
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   84                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   44                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  166    0
END

RDKit          3D

84 83  0  0  0  0  0  0  0  0999 V2000
   -9.1216   -2.1683    0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7320   -2.1209    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -0.9974   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6280    0.3937   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    1.0291    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    0.8205    0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -0.2148    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837   -1.1235    2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.2472    0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8287   -1.6236    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -2.0852   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -1.1718   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -0.0773   -2.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.9852   -2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.0902   -3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    1.5019   -4.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.2078    2.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.4285    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.8758    0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    0.8807    2.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2126    2.4743    2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    2.9026    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.8077    1.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.1033    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    1.5384    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.9119   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9623    0.5432   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.8265   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.7253   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507   -0.6112   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8507   -1.8805   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181   -1.4006   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876   -2.5299   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -1.9257   -0.2799 N   0  0  0  0  0  4  0  0  0  0  0  0
   11.4820   -2.0748   -1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -1.1602    0.8440 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.4140   -0.1206    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    1.1233    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    1.7595    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    2.3455   -0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1676    3.3010    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    2.4153   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    1.7331   -2.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    3.6471   -2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5779   -1.2392    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2004   -2.7006    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -2.4066    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -3.0478   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -1.1038   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8374   -1.1573   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    0.6054   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923    1.0768   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1570    2.1116    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3532    0.6602    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    1.6063    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.5494    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.5227    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -2.3109    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -2.4606   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.0729   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.8607   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.7263   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.8766   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.1235   -4.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.7011    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.5739    3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    2.6856    3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.8886    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.5104    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.1927    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2792   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    1.3031   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291    0.0777   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -2.4718   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -2.5458    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4511   -0.7001   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422   -0.7760    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -3.2467    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723   -2.9478   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -0.7173    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    1.6404    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.5886   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    4.0350   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    3.4396   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  2  0
 26 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  9 56  1  6
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 20 66  1  1
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 26 71  1  6
 27 72  1  0
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  1
 41 83  1  0
 44 84  1  0
M  CHG  2  34   1  36  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀N₈O₁₃

Average Mass

636.6160 Da

Monoisotopic Mass

636.27148 Da

IUPAC Name

{[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]nitro}-lambda1-oxidanyl

Traditional Name

[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutylnitro]-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC[N+]([O-])=O)NC=O)[C@@H](O)C(O)=O

InChI Identifier

InChI=1S/C23H40N8O13/c24-7-1-2-8-25-19(36)15(6-3-9-30(42)13-34)27-21(38)16(11-32)28-22(39)17(18(35)23(40)41)29-20(37)14(26-12-33)5-4-10-31(43)44/h12-18,32,35,42H,1-11,24H2,(H,25,36)(H,26,33)(H,27,38)(H,28,39)(H,29,37)(H,40,41)/t14-,15-,16-,17+,18+/m0/s1

InChI Key

SFTPYNFMHUKKSK-NNPSNHGLSA-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
Burkholderia mallei	NPAtlas	23821334

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
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-formyl-alpha-amino acid
N-formyl-alpha amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Nitro fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty amide
Hydroxy acid
Monosaccharide
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Amino acid
Organic nitro compound
C-nitro compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Organic oxide
Organic nitrogen compound
Organic zwitterion
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Amine
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary alcohol
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	-2.8	ALOGPS
logP	-8.6	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	332.96 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	144.24 m³·mol⁻¹	ChemAxon
Polarizability	61.78 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

NPA010125

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102501928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Franke J, Ishida K, Ishida-Ito M, Hertweck C: Nitro versus hydroxamate in siderophores of pathogenic bacteria: effect of missing hydroxylamine protection in malleobactin biosynthesis. Angew Chem Int Ed Engl. 2013 Aug 5;52(32):8271-5. doi: 10.1002/anie.201303196. Epub 2013 Jul 2. [PubMed:23821334 ]

Showing NP-Card for Malleobactin A (NP0011901)

MOL for NP0011901 (Malleobactin A)

3D MOL for NP0011901 (Malleobactin A)

3D SDF for NP0011901 (Malleobactin A)

3D-SDF for NP0011901 (Malleobactin A)

PDB for NP0011901 (Malleobactin A)

3D PDB for NP0011901 (Malleobactin A)

SMILES for NP0011901 (Malleobactin A)

INCHI for NP0011901 (Malleobactin A)

Structure for NP0011901 (Malleobactin A)

3D Structure for NP0011901 (Malleobactin A)