NP-MRD: Showing NP-Card for Polyoxin E (NP0021604)

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Record Information

Version

2.0

Created at

2021-01-06 06:53:20 UTC

Updated at

2021-07-15 17:36:47 UTC

NP-MRD ID

NP0021604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyoxin E

Provided By

NPAtlas

Description

Polyoxin E is found in Streptomyces and Streptomyces cacaoi. Based on a literature review very few articles have been published on 1-[(2R,3R,4S,5R)-5-({[2-amino-1,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}(carboxy)methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

 58 59  0  0  0  0            999 V2000
    4.8011    3.8436    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.8454   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.7247   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    2.0174   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    1.0174   -1.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4791    0.0050   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4348   -0.9580   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.6269    0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7626   -1.6425    0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114   -2.6505   -0.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.9407    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -0.0192    1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.1820    0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.4511    0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3402    0.2838   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.2104   -1.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.0785   -0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.3104    0.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1242   -0.5158    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -1.1777    0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3094   -0.2534    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917    0.9977    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    1.9653    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    3.2838    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    4.1572    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    3.5660    2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    1.6571    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    2.5313   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    0.4240   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -0.4972   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -1.6204   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.0461   -0.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5398   -3.2399   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.4317    0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5275   -3.5886    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5424    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    4.8449    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    1.4274   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    0.4802   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.4492   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -0.5619   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.1204    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -1.2226   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -2.1376    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -3.0819   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -2.5449   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -1.9292   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.3024    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.9571   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.6915    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.8610    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    1.2854    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    4.3408    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393    0.1799   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.5235   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -3.9026   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -2.5722   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -3.3579    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 18  1  0  0  0  0
 30 21  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
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 13 47  1  0  0  0  0
 14 48  1  1  0  0  0
 17 49  1  0  0  0  0
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 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
 32 55  1  6  0  0  0
 33 56  1  0  0  0  0
 34 57  1  6  0  0  0
 35 58  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.8011    3.8436    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.8454   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.7247   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    2.0174   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    1.0174   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.0050   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4348   -0.9580   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.6269    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.6425    0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114   -2.6505   -0.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.9407    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -0.0192    1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.1820    0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.4511    0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3402    0.2838   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.2104   -1.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.0785   -0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9542   -0.5619   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 21  1  0
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 32 55  1  6
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 35 58  1  0
M  END


  Mrv1652306242105173D          

 58 59  0  0  0  0            999 V2000
    4.8011    3.8436    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.8454   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.7247   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    2.0174   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    1.0174   -1.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4791    0.0050   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4348   -0.9580   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.6269    0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7626   -1.6425    0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114   -2.6505   -0.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1917    0.9977    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    1.9653    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8568    4.1572    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1840    2.5313   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    0.4240   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -0.4972   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -1.6204   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.0461   -0.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5398   -3.2399   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.4317    0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5275   -3.5886    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5424    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    4.8449    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    1.4274   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    0.4802   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.4492   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -0.5619   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.1204    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -1.2226   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -2.1376    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -3.0819   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -2.5449   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -1.9292   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.3024    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.9571   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.6915    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.8610    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    1.2854    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    4.3408    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393    0.1799   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.5235   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -3.9026   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -2.5722   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -3.3579    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 18  1  0  0  0  0
 30 21  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  1  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  1  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  1  0  0  0
 17 49  1  0  0  0  0
 18 50  1  1  0  0  0
 20 51  1  1  0  0  0
 22 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 54  1  0  0  0  0
 32 55  1  6  0  0  0
 33 56  1  0  0  0  0
 34 57  1  6  0  0  0
 35 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])N(C(=O)N([H])C1=O)[C@]1([H])O[C@]([H])([C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])OC(=O)N([H])[H])C(=O)O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O13/c18-6(1-4(23)3-34-16(19)32)12(27)20-7(15(30)31)10-8(24)9(25)13(35-10)22-2-5(14(28)29)11(26)21-17(22)33/h2,4,6-10,13,23-25H,1,3,18H2,(H2,19,32)(H,20,27)(H,28,29)(H,30,31)(H,21,26,33)/t4-,6-,7+,8-,9+,10+,13+/m0/s1

> <INCHI_KEY>
PSMMGZFBBZWLFJ-HQLOUJRVSA-N

> <FORMULA>
C17H23N5O13

> <MOLECULAR_WEIGHT>
505.393

> <EXACT_MASS>
505.129235821

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.26987866733977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[(R)-[(2S,4S)-2-amino-5-(carbamoyloxy)-4-hydroxypentanamido](carboxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-7.814044517745841

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1680176084575655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.314900608866321

> <JCHEM_PKA_STRONGEST_BASIC>
8.04947079304833

> <JCHEM_POLAR_SURFACE_AREA>
301.37

> <JCHEM_REFRACTIVITY>
103.6245

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-[(R)-[(2S,4S)-2-amino-5-(carbamoyloxy)-4-hydroxypentanamido](carboxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxo-3H-pyrimidine-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.8011    3.8436    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.8454   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.7247   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    2.0174   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    1.0174   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.0050   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4348   -0.9580   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.6269    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.6425    0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114   -2.6505   -0.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.9407    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -0.0192    1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.1820    0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.4511    0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3402    0.2838   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.2104   -1.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.0785   -0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.3104    0.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1242   -0.5158    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -1.1777    0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3094   -0.2534    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917    0.9977    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    1.9653    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    3.2838    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    4.1572    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    3.5660    2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    1.6571    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    2.5313   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    0.4240   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -0.4972   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -1.6204   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.0461   -0.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5398   -3.2399   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.4317    0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5275   -3.5886    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5424    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    4.8449    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    1.4274   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    0.4802   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.4492   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -0.5619   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.1204    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -1.2226   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -2.1376    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -3.0819   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -2.5449   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -1.9292   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.3024    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.9571   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.6915    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.8610    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    1.2854    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    4.3408    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393    0.1799   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.5235   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -3.9026   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -2.5722   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -3.3579    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 18  1  0
 30 21  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  1
 17 49  1  0
 18 50  1  1
 20 51  1  1
 22 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  6
 33 56  1  0
 34 57  1  6
 35 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0       4.801   3.844   0.743  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.582   2.845  -0.278  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.463   2.725  -0.818  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.609   2.017  -0.664  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.502   1.017  -1.639  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.479   0.005  -1.226  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.435  -0.958  -2.238  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.821  -0.627   0.109  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.763  -1.643   0.493  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.711  -2.651  -0.507  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.506  -0.941   0.739  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.555  -0.019   1.628  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.265  -1.182   0.097  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.079  -0.451   0.393  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.340   0.284  -0.828  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.309   0.210  -1.903  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.477   1.079  -0.801  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.040  -1.310   0.932  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.124  -0.516   1.182  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.261  -1.178   0.730  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.309  -0.253   0.472  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.192   0.998   0.979  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.155   1.965   0.784  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.979   3.284   1.347  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.857   4.157   1.167  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.842   3.566   2.078  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.298   1.657   0.040  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.184   2.531  -0.145  0.00  0.00           O+0
HETATM   29  N   UNK     0      -6.383   0.424  -0.442  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.422  -0.497  -0.233  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.585  -1.620  -0.719  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.830  -2.046  -0.393  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.540  -3.240  -0.511  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.429  -2.432   0.038  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.528  -3.589   0.812  0.00  0.00           O+0
HETATM   36  H   UNK     0       4.852   3.542   1.734  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.909   4.845   0.523  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.310   1.427  -2.655  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.472   0.480  -1.724  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.481   0.449  -1.182  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.954  -0.562  -2.997  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.989   0.120   0.884  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.763  -1.223  -0.078  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.166  -2.138   1.425  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.607  -3.082  -0.747  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.039  -2.545  -1.265  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.224  -1.929  -0.623  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.314   0.302   1.183  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.470   1.957  -1.337  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.682  -1.692   1.934  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.563  -1.861   1.578  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.323   1.285   1.563  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.759   4.341   2.725  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.239   0.180  -1.005  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.730  -1.524  -1.363  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.918  -3.903  -0.919  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.754  -2.572  -0.830  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.747  -3.358   1.756  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38   39                                             
CONECT    6    5    7    8   40                                             
CONECT    7    6   41                                                       
CONECT    8    6    9   42   43                                             
CONECT    9    8   10   11   44                                             
CONECT   10    9   45   46                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   47                                                  
CONECT   14   13   15   18   48                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   49                                                       
CONECT   18   14   19   34   50                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   32   51                                             
CONECT   21   20   22   30                                                  
CONECT   22   21   23   52                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   53                                                       
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   54                                                  
CONECT   30   29   31   21                                                  
CONECT   31   30                                                            
CONECT   32   20   33   34   55                                             
CONECT   33   32   56                                                       
CONECT   34   32   35   18   57                                             
CONECT   35   34   58                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   26                                                            
CONECT   54   29                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

RDKit          3D

58 59  0  0  0  0  0  0  0  0999 V2000
    4.8011    3.8436    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.8454   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.7247   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    2.0174   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    1.0174   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.0050   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4348   -0.9580   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.6269    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.6425    0.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114   -2.6505   -0.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.9407    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -0.0192    1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.1820    0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.4511    0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3402    0.2838   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091    0.2104   -1.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.0785   -0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.3104    0.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1242   -0.5158    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -1.1777    0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3094   -0.2534    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917    0.9977    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    1.9653    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    3.2838    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    4.1572    1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    3.5660    2.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    1.6571    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    2.5313   -0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    0.4240   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -0.4972   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -1.6204   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.0461   -0.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5398   -3.2399   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.4317    0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5275   -3.5886    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5424    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    4.8449    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    1.4274   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    0.4802   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.4492   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -0.5619   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.1204    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -1.2226   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -2.1376    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -3.0819   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -2.5449   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -1.9292   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.3024    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    1.9571   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.6915    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.8610    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    1.2854    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    4.3408    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2393    0.1799   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.5235   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -3.9026   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -2.5722   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -3.3579    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 18  1  0
 30 21  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  1
 17 49  1  0
 18 50  1  1
 20 51  1  1
 22 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  6
 33 56  1  0
 34 57  1  6
 35 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-[(2R,3R,4S,5R)-5-({[2-amino-1,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}(carboxy)methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carboxylate	Generator

Chemical Formula

C₁₇H₂₃N₅O₁₃

Average Mass

505.3930 Da

Monoisotopic Mass

505.12924 Da

IUPAC Name

1-[(2R,3R,4S,5R)-5-[(R)-[(2S,4S)-2-amino-5-(carbamoyloxy)-4-hydroxypentanamido](carboxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Traditional Name

1-[(2R,3R,4S,5R)-5-[(R)-[(2S,4S)-2-amino-5-(carbamoyloxy)-4-hydroxypentanamido](carboxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxo-3H-pyrimidine-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC(O)COC(N)=O)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C(O)=O)C(=O)NC1=O)C(O)=O

InChI Identifier

InChI=1S/C17H23N5O13/c18-6(1-4(23)3-34-16(19)32)12(27)20-7(15(30)31)10-8(24)9(25)13(35-10)22-2-5(14(28)29)11(26)21-17(22)33/h2,4,6-10,13,23-25H,1,3,18H2,(H2,19,32)(H,20,27)(H,28,29)(H,30,31)(H,21,26,33)/t4?,6?,7?,8-,9+,10+,13+/m0/s1

InChI Key

PSMMGZFBBZWLFJ-HQLOUJRVSA-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
Streptomyces	NPAtlas	5358618
Streptomyces cacaoi	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-2.6	ALOGPS
logP	-7.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.31	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	301.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	103.62 m³·mol⁻¹	ChemAxon
Polarizability	44.27 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

NPA024645

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2341452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084385

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Polyoxin E (NP0021604)

MOL for NP0021604 (Polyoxin E)

3D MOL for NP0021604 (Polyoxin E)

3D SDF for NP0021604 (Polyoxin E)

3D-SDF for NP0021604 (Polyoxin E)

PDB for NP0021604 (Polyoxin E)

3D PDB for NP0021604 (Polyoxin E)

SMILES for NP0021604 (Polyoxin E)

INCHI for NP0021604 (Polyoxin E)

Structure for NP0021604 (Polyoxin E)

3D Structure for NP0021604 (Polyoxin E)