NP-MRD: Showing NP-Card for A-503083 B (NP0005646)

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Record Information

Version

2.0

Created at

2020-12-09 02:50:36 UTC

Updated at

2021-07-15 16:52:35 UTC

NP-MRD ID

NP0005646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A-503083 B

Provided By

NPAtlas

Description

A-503083 B is found in Streptomyces sp. SANK 62799. Based on a literature review very few articles have been published on 3,4-dihydroxy-2-{[5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(C-hydroxycarbonimidoyloxy)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-N-(7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)-3,4-dihydro-2H-pyran-6-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

 75 78  0  0  0  0            999 V2000
   -0.2963    1.6443    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.1114   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    0.6292    1.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6710   -0.7916    0.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1658   -1.5916    2.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752   -1.5706    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -2.8132    1.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6342   -2.7881    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.9784    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.5130   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -1.8253   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.6937   -0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.2249   -1.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2625   -0.9145   -2.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6666   -0.4755   -3.4964 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6349    0.6924   -3.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9344    2.0111   -3.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1603    2.0572   -2.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    1.2328   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.8413   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.6806    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -2.1528    3.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7690   -2.6307    4.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -3.1821    3.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1988   -4.4362    2.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -1.1623    3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -0.7665    4.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -1.1163    3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.8172    0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    0.4468    0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7367    0.5279   -0.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.5295   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.5140   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.6057   -3.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.6684   -4.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    1.6429   -2.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.6012   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629    2.6568   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.3694    1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4521    2.6620    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    3.7402    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    5.0863    0.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    3.5707    2.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    2.4832    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    0.8044    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.9434   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.8161    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.2071   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -2.6305    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -3.5878    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.3797    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.4449   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861   -0.5687   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -2.0090   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -1.3291   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   -0.1973   -4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    0.5426   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    0.6382   -4.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    2.7977   -3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    2.1835   -4.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146    2.8588   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -1.0518    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.2543    3.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -3.6078    4.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -3.1970    4.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -4.7140    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.3485    5.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    0.0658    4.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399    0.4992    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.4713   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.3665   -3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592    2.5023   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.4744    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    5.6357    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    5.4905    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39  3  1  0  0  0  0
 24  7  1  0  0  0  0
 37 31  1  0  0  0  0
 19 13  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  1  0  0  0
  4 48  1  6  0  0  0
  5 49  1  6  0  0  0
  7 50  1  6  0  0  0
 12 51  1  0  0  0  0
 13 52  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  1  0  0  0
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 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 30 69  1  1  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 36 72  1  0  0  0  0
 39 73  1  1  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -0.2963    1.6443    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.1114   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    0.6292    1.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6710   -0.7916    0.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1658   -1.5916    2.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752   -1.5706    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -2.8132    1.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6342   -2.7881    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.9784    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.5130   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -1.8253   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.6937   -0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.2249   -1.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2625   -0.9145   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -0.4755   -3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.6924   -3.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    2.0111   -3.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    2.0572   -2.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    1.2328   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.8413   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.6806    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -2.1528    3.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7690   -2.6307    4.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -3.1821    3.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1988   -4.4362    2.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3936    0.6684   -4.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    1.6429   -2.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.6012   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629    2.6568   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.3694    1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4521    2.6620    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6400    5.0863    0.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    3.5707    2.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4230   -1.3665   -3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592    2.5023   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.4744    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    5.6357    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    5.4905    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
  9 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39  3  1  0
 24  7  1  0
 37 31  1  0
 19 13  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  1
  4 48  1  6
  5 49  1  6
  7 50  1  6
 12 51  1  0
 13 52  1  6
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 21 62  1  0
 22 63  1  1
 23 64  1  0
 24 65  1  1
 25 66  1  0
 27 67  1  0
 27 68  1  0
 30 69  1  1
 32 70  1  0
 33 71  1  0
 36 72  1  0
 39 73  1  1
 42 74  1  0
 42 75  1  0
M  END


  Mrv1652306242118213D          

 75 78  0  0  0  0            999 V2000
   -0.2963    1.6443    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.1114   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    0.6292    1.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6710   -0.7916    0.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1658   -1.5916    2.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752   -1.5706    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -2.8132    1.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6342   -2.7881    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.9784    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.5130   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -1.8253   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.6937   -0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.2249   -1.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2625   -0.9145   -2.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6666   -0.4755   -3.4964 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6349    0.6924   -3.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9344    2.0111   -3.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1603    2.0572   -2.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    1.2328   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.8413   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.6806    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -2.1528    3.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7690   -2.6307    4.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -3.1821    3.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1988   -4.4362    2.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -1.1623    3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -0.7665    4.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -1.1163    3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.8172    0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    0.4468    0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7367    0.5279   -0.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.5295   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.5140   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.6057   -3.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.6684   -4.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    1.6429   -2.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.6012   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629    2.6568   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.3694    1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4521    2.6620    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    3.7402    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    5.0863    0.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    3.5707    2.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    2.4832    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    0.8044    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.9434   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.8161    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.2071   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -2.6305    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -3.5878    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.3797    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.4449   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861   -0.5687   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -2.0090   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -1.3291   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   -0.1973   -4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    0.5426   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    0.6382   -4.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    2.7977   -3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    2.1835   -4.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146    2.8588   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -1.0518    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.2543    3.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -3.6078    4.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -3.1970    4.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -4.7140    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.3485    5.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    0.0658    4.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399    0.4992    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.4713   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.3665   -3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592    2.5023   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.4744    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    5.6357    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    5.4905    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 37 38  2  0  0  0  0
 30 39  1  0  0  0  0
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 41 43  2  0  0  0  0
 39  3  1  0  0  0  0
 24  7  1  0  0  0  0
 37 31  1  0  0  0  0
 19 13  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  1  0  0  0
  4 48  1  6  0  0  0
  5 49  1  6  0  0  0
  7 50  1  6  0  0  0
 12 51  1  0  0  0  0
 13 52  1  6  0  0  0
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 15 55  1  0  0  0  0
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 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  1  0  0  0
 23 64  1  0  0  0  0
 24 65  1  1  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 30 69  1  1  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 36 72  1  0  0  0  0
 39 73  1  1  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C(O[C@]([H])(O[C@@]([H])(C(=O)N([H])[H])[C@@]2([H])O[C@]([H])(N3C([H])=C([H])C(=O)N([H])C3=O)[C@]([H])(OC(=O)N([H])[H])[C@]2([H])OC([H])([H])[H])[C@@]1([H])O[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N6O13/c1-39-14-15(41-21(17(14)43-23(26)37)30-7-5-12(32)29-24(30)38)16(18(25)34)42-22-13(33)10(31)8-11(40-22)20(36)28-9-4-2-3-6-27-19(9)35/h5,7-10,13-17,21-22,31,33H,2-4,6H2,1H3,(H2,25,34)(H2,26,37)(H,27,35)(H,28,36)(H,29,32,38)/t9-,10+,13+,14-,15+,16-,17-,21+,22-/m1/s1

> <INCHI_KEY>
LFWCXMYKHTWICM-UHFFFAOYSA-N

> <FORMULA>
C24H32N6O13

> <MOLECULAR_WEIGHT>
612.549

> <EXACT_MASS>
612.202735114

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.14860495238665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-5-[(R)-carbamoyl({[(2S,3S,4S)-3,4-dihydroxy-6-{[(3R)-2-oxoazepan-3-yl]carbamoyl}-3,4-dihydro-2H-pyran-2-yl]oxy})methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-methoxyoxolan-3-yl carbamate

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-4.119398493333334

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.720674656515033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.697131354542163

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449894988223935

> <JCHEM_POLAR_SURFACE_AREA>
280.4

> <JCHEM_REFRACTIVITY>
136.84849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-5-[(R)-carbamoyl({[(2S,3S,4S)-3,4-dihydroxy-6-{[(3R)-2-oxoazepan-3-yl]carbamoyl}-3,4-dihydro-2H-pyran-2-yl]oxy})methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-methoxyoxolan-3-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -0.2963    1.6443    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.1114   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    0.6292    1.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6710   -0.7916    0.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1658   -1.5916    2.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752   -1.5706    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -2.8132    1.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6342   -2.7881    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.9784    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.5130   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -1.8253   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.6937   -0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.2249   -1.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2625   -0.9145   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -0.4755   -3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.6924   -3.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    2.0111   -3.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    2.0572   -2.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    1.2328   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.8413   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7172   -2.1528    3.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7690   -2.6307    4.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -3.1821    3.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1988   -4.4362    2.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -1.1623    3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -0.7665    4.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -1.1163    3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.8172    0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    0.4468    0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7367    0.5279   -0.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.5295   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.5140   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.6057   -3.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.6684   -4.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    1.6429   -2.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.6012   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629    2.6568   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.3694    1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4521    2.6620    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    3.7402    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    5.0863    0.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    3.5707    2.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    2.4832    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    0.8044    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2243   -1.2071   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9881   -3.5878    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1218   -1.0518    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.2543    3.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0035   -1.3485    5.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6791    5.4905    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  9 21  2  0
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 22 24  1  0
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  5 26  1  0
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 42 75  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  C   UNK     0      -0.296   1.644   0.337  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.532   1.111  -0.093  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.245   0.629   1.021  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.671  -0.792   0.885  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.166  -1.592   2.084  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.775  -1.571   2.138  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.217  -2.813   1.881  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.634  -2.788   0.752  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.746  -1.978   0.771  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.276  -1.513  -0.512  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.738  -1.825  -1.591  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.419  -0.694  -0.510  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.943  -0.225  -1.792  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.263  -0.915  -2.099  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.667  -0.476  -3.496  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.635   0.692  -3.416  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.934   2.011  -3.335  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.160   2.057  -2.113  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.128   1.233  -1.630  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.224   1.841  -0.953  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.255  -1.681   1.936  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.717  -2.153   3.248  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.769  -2.631   4.017  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.635  -3.182   3.077  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.199  -4.436   2.838  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.775  -1.162   3.357  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.982  -0.767   4.484  0.00  0.00           N+0
HETATM   28  O   UNK     0      -4.016  -1.116   3.537  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.032  -0.817   0.771  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.517   0.447   0.459  0.00  0.00           C+0
HETATM   31  N   UNK     0      -4.737   0.528  -0.952  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.447  -0.530  -1.747  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.660  -0.514  -3.127  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.183   0.606  -3.729  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.394   0.668  -4.979  0.00  0.00           O+0
HETATM   36  N   UNK     0      -5.462   1.643  -2.913  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.244   1.601  -1.568  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.563   2.657  -0.950  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.558   1.369   1.087  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.452   2.662   0.546  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.724   3.740   1.408  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.640   5.086   0.937  0.00  0.00           N+0
HETATM   43  O   UNK     0      -4.045   3.571   2.608  0.00  0.00           O+0
HETATM   44  H   UNK     0      -0.440   2.483   1.047  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.223   0.804   0.887  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.291   1.943  -0.554  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.630   0.816   1.931  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.224  -1.207  -0.052  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.467  -2.631   1.884  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.988  -3.588   1.674  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.944  -0.380   0.337  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.279  -0.445  -2.626  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.986  -0.569  -1.356  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.074  -2.009  -2.098  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.226  -1.329  -3.948  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.811  -0.197  -4.109  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.233   0.543  -2.493  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.350   0.638  -4.266  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.722   2.798  -3.296  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.238   2.184  -4.180  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.415   2.859  -1.451  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.122  -1.052   2.004  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.323  -1.254   3.809  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.733  -3.608   4.115  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.026  -3.197   4.022  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.040  -4.714   1.905  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.003  -1.349   5.351  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.380   0.066   4.501  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.540   0.499   0.975  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.052  -1.471  -1.387  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.423  -1.367  -3.755  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.859   2.502  -3.368  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.882   1.474   2.172  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.478   5.636   0.666  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.679   5.490   0.882  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   39   47                                             
CONECT    4    3    5   29   48                                             
CONECT    5    4    6   26   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   24   50                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   51                                                  
CONECT   13   12   14   19   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   16   18   59   60                                             
CONECT   18   17   19   61                                                  
CONECT   19   18   20   13                                                  
CONECT   20   19                                                            
CONECT   21    9   22   62                                                  
CONECT   22   21   23   24   63                                             
CONECT   23   22   64                                                       
CONECT   24   22   25    7   65                                             
CONECT   25   24   66                                                       
CONECT   26    5   27   28                                                  
CONECT   27   26   67   68                                                  
CONECT   28   26                                                            
CONECT   29    4   30                                                       
CONECT   30   29   31   39   69                                             
CONECT   31   30   32   37                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34   71                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   72                                                  
CONECT   37   36   38   31                                                  
CONECT   38   37                                                            
CONECT   39   30   40    3   73                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   74   75                                                  
CONECT   43   41                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   36                                                            
CONECT   73   39                                                            
CONECT   74   42                                                            
CONECT   75   42                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
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   -2.6710   -0.7916    0.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1658   -1.5916    2.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752   -1.5706    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -2.8132    1.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6342   -2.7881    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.9784    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.5130   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -1.8253   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6666   -0.4755   -3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6600   -0.5140   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4521    2.6620    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4398    2.4832    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    0.8044    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.9434   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.8161    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.2071   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -2.6305    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -3.5878    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.3797    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.4449   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861   -0.5687   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -2.0090   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -1.3291   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   -0.1973   -4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    0.5426   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    0.6382   -4.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    2.7977   -3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    2.1835   -4.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146    2.8588   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -1.0518    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.2543    3.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -3.6078    4.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -3.1970    4.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -4.7140    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.3485    5.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    0.0658    4.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399    0.4992    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.4713   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.3665   -3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592    2.5023   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.4744    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    5.6357    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    5.4905    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  9 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39  3  1  0
 24  7  1  0
 37 31  1  0
 19 13  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  1
  4 48  1  6
  5 49  1  6
  7 50  1  6
 12 51  1  0
 13 52  1  6
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 21 62  1  0
 22 63  1  1
 23 64  1  0
 24 65  1  1
 25 66  1  0
 27 67  1  0
 27 68  1  0
 30 69  1  1
 32 70  1  0
 33 71  1  0
 36 72  1  0
 39 73  1  1
 42 74  1  0
 42 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,4-Dihydroxy-2-{[5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(C-hydroxycarbonimidoyloxy)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy}-N-(7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)-3,4-dihydro-2H-pyran-6-carboximidate	Generator

Chemical Formula

C₂₄H₃₂N₆O₁₃

Average Mass

612.5490 Da

Monoisotopic Mass

612.20274 Da

IUPAC Name

(2S,3R,4R,5S)-5-[(R)-carbamoyl({[(2S,3S,4S)-3,4-dihydroxy-6-{[(3R)-2-oxoazepan-3-yl]carbamoyl}-3,4-dihydro-2H-pyran-2-yl]oxy})methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-methoxyoxolan-3-yl carbamate

Traditional Name

(2S,3R,4R,5S)-5-[(R)-carbamoyl({[(2S,3S,4S)-3,4-dihydroxy-6-{[(3R)-2-oxoazepan-3-yl]carbamoyl}-3,4-dihydro-2H-pyran-2-yl]oxy})methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-methoxyoxolan-3-yl carbamate

CAS Registry Number

Not Available

SMILES

COC1C(OC(N)=O)C(OC1C(OC1OC(=CC(O)C1O)C(=O)NC1CCCCNC1=O)C(N)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C24H32N6O13/c1-39-14-15(41-21(17(14)43-23(26)37)30-7-5-12(32)29-24(30)38)16(18(25)34)42-22-13(33)10(31)8-11(40-22)20(36)28-9-4-2-3-6-27-19(9)35/h5,7-10,13-17,21-22,31,33H,2-4,6H2,1H3,(H2,25,34)(H2,26,37)(H,27,35)(H,28,36)(H,29,32,38)

InChI Key

LFWCXMYKHTWICM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. SANK 62799	NPAtlas	15638324

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	-0.68	ALOGPS
logP	-4.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	280.4 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	136.85 m³·mol⁻¹	ChemAxon
Polarizability	57.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002482

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583784

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for A-503083 B (NP0005646)

MOL for NP0005646 (A-503083 B)

3D MOL for NP0005646 (A-503083 B)

3D SDF for NP0005646 (A-503083 B)

3D-SDF for NP0005646 (A-503083 B)

PDB for NP0005646 (A-503083 B)

3D PDB for NP0005646 (A-503083 B)

SMILES for NP0005646 (A-503083 B)

INCHI for NP0005646 (A-503083 B)

Structure for NP0005646 (A-503083 B)

3D Structure for NP0005646 (A-503083 B)