NP-MRD: Showing NP-Card for Ustiloxin A (NP0022711)

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Record Information

Version

2.0

Created at

2021-01-06 07:53:42 UTC

Updated at

2021-07-15 17:39:46 UTC

NP-MRD ID

NP0022711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ustiloxin A

Provided By

NPAtlas

Description

Ustiloxin 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. Ustiloxin A is found in Ustilaginoidea virens. Based on a literature review very few articles have been published on Ustiloxin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 89 90  0  0  0  0            999 V2000
   -2.5686    2.7988    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    3.2954    0.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    2.4980   -0.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3863    3.1185   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    2.6412   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    1.8459   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.9370    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.2252    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    0.4770   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -0.3647   -0.8146 S   0  0  1  0  0  4  0  0  0  0  0  0
    4.0367   -0.4250   -2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.6884    0.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3012    0.1801   -0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3466   -1.0803    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    0.1531   -1.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3142   -0.3696   -1.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.0360    0.5610   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819    1.7449   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5402    0.1176    0.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8673   -0.8604    1.3412 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4661   -0.3988    2.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -2.0582    1.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7860   -2.9118    0.4845 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9983   -3.4939   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.7632    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.6970    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.5612    1.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -2.0699    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6829   -2.4276    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2224    1.0670   -0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5439    0.9724   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    0.3410   -2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    1.5481   -0.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    1.4188   -1.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0706    2.0944   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7740   -0.3866   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5838   -1.7057    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254    0.3624    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    1.5160   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.4675   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -1.3522    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -0.9303    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3137   -2.9929   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.8073    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7506   -4.0740    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -2.9374    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6004   -3.7031   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4264    0.7256    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1080    1.8671   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
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M  END

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
   -2.5686    2.7988    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    3.2954    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7740   -0.3866   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8936   -2.3144   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838   -1.7057    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254    0.3624    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    1.5160   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.4675   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -1.3522    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -0.9303    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -2.7191    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -2.2941   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -4.5605   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -3.5047    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -2.9929   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.8073    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -3.0834    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -1.5027    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -4.0740    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -2.9374    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -4.1132    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -2.2671   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -3.7031   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -3.6610   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.6160   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    0.7256    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    2.0661    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    1.9333   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809    0.3635   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1080    1.8671   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 39  3  1  0
 22  6  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  7 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  1
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  6
 17 63  1  0
 17 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 24 68  1  6
 25 69  1  0
 26 70  1  1
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  1
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 38 84  1  0
 39 85  1  1
 42 86  1  0
 43 87  1  0
 43 88  1  0
 46 89  1  0
M  END


  Mrv1652307042108103D          

 89 90  0  0  0  0            999 V2000
   -2.5686    2.7988    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    3.2954    0.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    2.4980   -0.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3863    3.1185   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    2.6412   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    1.8459   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.9370    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.2252    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    0.4770   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -0.3647   -0.8146 S   0  0  1  0  0  4  0  0  0  0  0  0
    4.0367   -0.4250   -2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.6884    0.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3012    0.1801   -0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3466   -1.0803    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    0.1531   -1.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3142   -0.3696   -1.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2559   -1.7051   -0.6801 N   0  0  1  0  0  0  0  0  0  0  0  0
    9.0360    0.5610   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819    1.7449   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5402    0.1176    0.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.3652   -1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    2.0439   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    2.9449   -2.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.8604    1.3412 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4661   -0.3988    2.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -2.0582    1.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7860   -2.9118    0.4845 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9983   -3.4939   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.7632    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.6970    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.5612    1.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -2.0699    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6829   -2.4276    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8208   -3.4792    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -3.0150   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -1.2329   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -1.9015   -1.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    0.1503   -0.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    1.0670   -0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5439    0.9724   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    0.3410   -2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    1.5481   -0.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    1.4188   -1.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0706    2.0944   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9167    2.6909    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3335    2.0707   -1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    1.7360    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    2.9829    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    3.4067    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7894    3.9456   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703    3.5257   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.8666    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5947    0.7090    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628    0.8196    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851   -1.6609    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.5737   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220    1.1642   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740   -0.3866   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8936   -2.3144   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838   -1.7057    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254    0.3624    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    1.5160   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.4675   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -1.3522    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8043   -4.5605   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -3.5047    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -2.9929   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.8073    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -3.0834    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -1.5027    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -4.0740    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -2.9374    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -4.1132    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -2.2671   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -3.7031   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -3.6610   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8205    2.0661    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1080    1.8671   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
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 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 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
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 39  3  1  0  0  0  0
 22  6  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  7 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  1  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  6  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 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
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  6  0  0  0
 33 77  1  1  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  1  0  0  0
 42 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])C2=C(C([H])=C(O[H])C(O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C2[H])[S@@](=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46-/m0/s1

> <INCHI_KEY>
QRLBQXQEGMBXFM-MWFNQMQISA-N

> <FORMULA>
C28H43N5O12S

> <MOLECULAR_WEIGHT>
673.74

> <EXACT_MASS>
673.262893019

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.48034576890046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-5-[(S)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)carbamoyl]-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-7.99587548538726

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9929907230346595

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0472832732968458

> <JCHEM_PKA_STRONGEST_BASIC>
8.795536373322744

> <JCHEM_POLAR_SURFACE_AREA>
286.94

> <JCHEM_REFRACTIVITY>
161.8516000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2-amino-5-[(S)-(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-7-isopropyl-3-methyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-ylsulfinyl]-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
   -2.5686    2.7988    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    3.2954    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    2.4980   -0.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3863    3.1185   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    2.6412   -0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    1.8459   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.9370    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.2252    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    0.4770   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -0.3647   -0.8146 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.0367   -0.4250   -2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.6884    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    0.1801   -0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3466   -1.0803    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    0.1531   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.3696   -1.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2559   -1.7051   -0.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0360    0.5610   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819    1.7449   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5402    0.1176    0.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.3652   -1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    2.0439   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    2.9449   -2.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.8604    1.3412 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4661   -0.3988    2.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -2.0582    1.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7860   -2.9118    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -3.4939   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.7632    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.6970    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.5612    1.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -2.0699    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6829   -2.4276    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8208   -3.4792    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914   -3.0150   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -1.2329   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -1.9015   -1.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    0.1503   -0.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    1.0670   -0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5439    0.9724   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    0.3410   -2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    1.5481   -0.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    1.4188   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0706    2.0944   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9167    2.6909    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3335    2.0707   -1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    1.7360    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    2.9829    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    3.4067    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    3.4826    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    4.3329    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    2.3361   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    3.9456   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703    3.5257   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.8666    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    1.7443   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    0.7090    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628    0.8196    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851   -1.6609    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.5737   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220    1.1642   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740   -0.3866   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8936   -2.3144   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838   -1.7057    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254    0.3624    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    1.5160   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.4675   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -1.3522    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -0.9303    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -2.7191    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -2.2941   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -4.5605   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -3.5047    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -2.9929   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.8073    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -3.0834    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -1.5027    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -4.0740    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -2.9374    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -4.1132    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -2.2671   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -3.7031   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -3.6610   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.6160   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    0.7256    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    2.0661    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891    1.9333   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809    0.3635   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1080    1.8671   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  1  0
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 15 16  1  0
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 16 18  1  0
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 18 20  1  0
  9 21  1  0
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 22 23  1  0
  8 24  1  0
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 32 36  1  0
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 43 44  1  0
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  2 50  1  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.569   2.799   2.225  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.127   3.295   0.924  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.731   2.498  -0.275  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.386   3.119  -1.492  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.344   2.641  -0.483  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.227   1.846  -0.370  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.137   0.937   0.603  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.303   0.225   0.510  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.113   0.477  -0.618  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.702  -0.365  -0.815  0.00  0.00           S+0
HETATM   11  O   UNK     0       4.037  -0.425  -2.295  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.893   0.688   0.005  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.301   0.180  -0.015  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.347  -1.080   0.625  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.883   0.153  -1.390  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.314  -0.370  -1.258  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.256  -1.705  -0.680  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.036   0.561  -0.363  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.182   1.745  -0.702  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.540   0.118   0.835  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.817   1.365  -1.613  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.634   2.044  -1.470  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.374   2.945  -2.517  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.867  -0.860   1.341  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.466  -0.399   2.499  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.020  -2.058   1.642  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.786  -2.912   0.485  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.998  -3.494  -0.033  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.320  -1.763   2.196  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.273  -1.697   3.495  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.539  -1.561   1.563  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.236  -2.070   0.451  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.683  -2.428   0.708  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.821  -3.479   1.785  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.291  -3.015  -0.546  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.218  -1.233  -0.749  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.038  -1.902  -1.858  0.00  0.00           O+0
HETATM   38  N   UNK     0      -2.361   0.150  -0.901  0.00  0.00           N+0
HETATM   39  C   UNK     0      -3.222   1.067  -0.185  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.544   0.972  -0.916  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.613   0.341  -2.010  0.00  0.00           O+0
HETATM   42  N   UNK     0      -5.747   1.548  -0.457  0.00  0.00           N+0
HETATM   43  C   UNK     0      -6.976   1.419  -1.221  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.071   2.094  -0.529  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.917   2.691   0.584  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.334   2.071  -1.134  0.00  0.00           O+0
HETATM   47  H   UNK     0      -2.686   1.736   2.414  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.455   2.983   2.184  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.912   3.407   3.092  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.191   3.483   1.029  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.677   4.333   0.739  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.415   2.336  -2.253  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.789   3.946  -1.913  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.370   3.526  -1.193  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.539   0.867   1.536  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.821   1.744  -0.339  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.595   0.709   1.091  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.963   0.820   0.644  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.685  -1.661   0.197  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.298  -0.574  -2.020  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.922   1.164  -1.793  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.774  -0.387  -2.266  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.894  -2.314  -1.265  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.584  -1.706   0.313  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.425   0.362   1.225  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.484   1.516  -2.456  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.485   3.467  -2.453  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.738  -1.352   0.808  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.243  -0.930   2.785  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.607  -2.719   2.337  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.410  -2.294  -0.291  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.804  -4.561  -0.355  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.848  -3.505   0.646  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.314  -2.993  -0.969  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.130  -0.807   2.074  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.764  -3.083   0.214  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.231  -1.503   0.942  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.751  -4.074   1.669  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.928  -2.937   2.753  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.914  -4.113   1.870  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.733  -2.267  -1.216  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.600  -3.703  -1.078  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.147  -3.661  -0.220  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.787   0.616  -1.670  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.426   0.726   0.821  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.821   2.066   0.431  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.789   1.933  -2.188  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.181   0.364  -1.466  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.108   1.867  -0.516  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4    5   39                                             
CONECT    4    3   52   53   54                                             
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   56   57                                             
CONECT   13   12   14   15   58                                             
CONECT   14   13   59                                                       
CONECT   15   13   16   60   61                                             
CONECT   16   15   17   18   62                                             
CONECT   17   16   63   64                                                  
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   65                                                       
CONECT   21    9   22   66                                                  
CONECT   22   21   23    6                                                  
CONECT   23   22   67                                                       
CONECT   24    8   25   26   68                                             
CONECT   25   24   69                                                       
CONECT   26   24   27   29   70                                             
CONECT   27   26   28   71                                                  
CONECT   28   27   72   73   74                                             
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   75                                                  
CONECT   32   31   33   36   76                                             
CONECT   33   32   34   35   77                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   81   82   83                                             
CONECT   36   32   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   84                                                  
CONECT   39   38   40    3   85                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   86                                                  
CONECT   43   42   44   87   88                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   89                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    7                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   46                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  180    0
END

RDKit          3D

89 90  0  0  0  0  0  0  0  0999 V2000
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 46 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₃N₅O₁₂S

Average Mass

673.7400 Da

Monoisotopic Mass

673.26289 Da

IUPAC Name

(2S,4S)-2-amino-5-[(S)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)carbamoyl]-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid

Traditional Name

(2S,4S)-2-amino-5-[(S)-(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-7-isopropyl-3-methyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-ylsulfinyl]-4-hydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@]1(C)OC2=C(O)C=C(C(=C2)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(O)=O)S(=O)C[C@@H](O)C[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46?/m0/s1

InChI Key

QRLBQXQEGMBXFM-MWFNQMQISA-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
Ustilaginoidea virens	NPAtlas	8071121

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
Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Macrolactam
Alpha-amino acid amide
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Benzenoid
Dicarboxylic acid or derivatives
1,3-aminoalcohol
Sulfoxide
Secondary carboxylic acid amide
Lactam
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Amino acid
Oxacycle
Azacycle
Carboxylic acid
Organoheterocyclic compound
Secondary aliphatic amine
Sulfinyl compound
Ether
Secondary amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Organic nitrogen compound
Primary amine
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	286.94 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	161.85 m³·mol⁻¹	ChemAxon
Polarizability	67.48 Å³	ChemAxon
Number of Rings	2	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

NPA009261

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016646

Chemspider ID

23275664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164454

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ustiloxin A (NP0022711)

MOL for NP0022711 (Ustiloxin A)

3D MOL for NP0022711 (Ustiloxin A)

3D SDF for NP0022711 (Ustiloxin A)

3D-SDF for NP0022711 (Ustiloxin A)

PDB for NP0022711 (Ustiloxin A)

3D PDB for NP0022711 (Ustiloxin A)

SMILES for NP0022711 (Ustiloxin A)

INCHI for NP0022711 (Ustiloxin A)

Structure for NP0022711 (Ustiloxin A)

3D Structure for NP0022711 (Ustiloxin A)