NP-MRD: Showing NP-Card for A-500359 M2 (NP0004614)

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Record Information

Version

2.0

Created at

2020-12-09 02:03:28 UTC

Updated at

2021-07-15 16:49:40 UTC

NP-MRD ID

NP0004614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A-500359 M2

Provided By

NPAtlas

Description

A-500359 M2 is found in Streptomyces griseus. Based on a literature review very few articles have been published on (2R,3S,4R)-3,4-dihydroxy-N-[(3R,6S)-5-hydroxy-3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-6-yl]-2-[(S)-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy]-3,4-dihydro-2H-pyran-6-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

 72 75  0  0  0  0            999 V2000
    3.4297    2.7055   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.6005   -1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    1.8090   -1.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7128    0.7090   -0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3744   -0.4432   -1.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6465   -1.3601   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.6401   -1.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6220   -1.2634   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.6764   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.0988    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -0.2437    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -1.4132    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.8238    0.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2498   -1.9512    1.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5236   -1.2962    2.5280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4012    0.5102    2.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0149    1.1924    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5928    2.6421    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5778    0.5934    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055   -0.1240   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -0.1943   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.5594   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -3.1658   -2.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8073   -2.4967   -3.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -3.1095   -1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0704   -3.8002   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.2020   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.5613   -1.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.6624   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.3448    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.4509    1.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5710    1.3250    1.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882    2.3974    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    2.3490    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267    1.1530    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909    1.0385    1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    0.0852    1.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    0.1778    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -0.8334    0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    2.6043    0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7043    3.2414    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    3.1600   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.2714   -3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    1.6981   -3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    1.4328   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    1.1804    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.1851   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.0852   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1000   -0.1202    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -2.5562    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -2.6521    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0283    0.8156    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    0.8575    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1108    1.1596    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623    3.0614    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3134    3.2254    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    2.7064    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556    0.7097   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -2.8810   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -4.2109   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.7821   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -3.5185   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -4.5502   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -3.2699   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -2.8827   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.6727    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    3.3438    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    3.2207    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920   -0.8229    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    3.2669    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    2.8195    1.4372 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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40  3  1  0  0  0  0
 25  7  1  0  0  0  0
 38 32  1  0  0  0  0
 20 13  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  1  0  0  0
  5 47  1  6  0  0  0
  7 48  1  6  0  0  0
 12 49  1  0  0  0  0
 13 50  1  1  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  1  0  0  0
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 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  6  0  0  0
 24 62  1  0  0  0  0
 25 63  1  6  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 31 67  1  1  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 37 70  1  0  0  0  0
 40 71  1  6  0  0  0
 41 72  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4297    2.7055   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.6005   -1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    1.8090   -1.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7128    0.7090   -0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3744   -0.4432   -1.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6465   -1.3601   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.6401   -1.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7883   -0.2437    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -1.4132    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2498   -1.9512    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236   -1.2962    2.5280 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0149    1.1924    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5928    2.6421    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5778    0.5934    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055   -0.1240   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -0.1943   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.5594   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -3.1658   -2.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8073   -2.4967   -3.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -3.1095   -1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5614   -1.2020   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2656   -1.0852   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6970    3.2669    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    2.8195    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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 12 49  1  0
 13 50  1  1
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  6
 26 64  1  0
 28 65  1  0
 28 66  1  0
 31 67  1  1
 33 68  1  0
 34 69  1  0
 37 70  1  0
 40 71  1  6
 41 72  1  0
M  END


  Mrv1652306242118083D          

 72 75  0  0  0  0            999 V2000
    3.4297    2.7055   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.6005   -1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    1.8090   -1.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7128    0.7090   -0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3744   -0.4432   -1.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6465   -1.3601   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.6401   -1.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6220   -1.2634   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.6764   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.0988    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -0.2437    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -1.4132    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.8238    0.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2498   -1.9512    1.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5236   -1.2962    2.5280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4012    0.5102    2.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0149    1.1924    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5928    2.6421    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5778    0.5934    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055   -0.1240   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -0.1943   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.5594   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -3.1658   -2.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8073   -2.4967   -3.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -3.1095   -1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0704   -3.8002   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.2020   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.5613   -1.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.6624   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.3448    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.4509    1.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5710    1.3250    1.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882    2.3974    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    2.3490    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267    1.1530    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909    1.0385    1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    0.0852    1.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    0.1778    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -0.8334    0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    2.6043    0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7043    3.2414    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    3.1600   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.2714   -3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    1.6981   -3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    1.4328   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    1.1804    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.1851   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.0852   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -2.0948   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -0.1202    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -2.5562    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -2.6521    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0283    0.8156    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    0.8575    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1108    1.1596    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623    3.0614    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3134    3.2254    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    2.7064    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556    0.7097   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -2.8810   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -4.2109   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.7821   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -3.5185   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -4.5502   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -3.2699   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -2.8827   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.6727    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    3.3438    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    3.2207    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920   -0.8229    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    3.2669    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    2.8195    1.4372 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40  3  1  0  0  0  0
 25  7  1  0  0  0  0
 38 32  1  0  0  0  0
 20 13  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  1  0  0  0
  5 47  1  6  0  0  0
  7 48  1  6  0  0  0
 12 49  1  0  0  0  0
 13 50  1  1  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  1  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  6  0  0  0
 24 62  1  0  0  0  0
 25 63  1  6  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 31 67  1  1  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 37 70  1  0  0  0  0
 40 71  1  6  0  0  0
 41 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])([C@]([H])(O[C@]2([H])OC(=C([H])[C@@]([H])(O[H])[C@]2([H])O[H])C(=O)N([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C([H])([H])[H])C([H])([H])SC2([H])[H])C(=O)N([H])[H])[C@@]1([H])OC([H])([H])[H])N1C([H])=C([H])C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N5O12S/c1-8-6-41-7-9(19(34)25-8)26-20(35)11-5-10(29)13(31)22(38-11)40-17(18(24)33)16-15(37-2)14(32)21(39-16)28-4-3-12(30)27-23(28)36/h3-5,8-10,13-17,21-22,29,31-32H,6-7H2,1-2H3,(H2,24,33)(H,25,34)(H,26,35)(H,27,30,36)/t8-,9-,10-,13+,14-,15+,16+,17+,21-,22+/m1/s1

> <INCHI_KEY>
CZGXONQQLSSPKM-JQASJSGKSA-N

> <FORMULA>
C23H31N5O12S

> <MOLECULAR_WEIGHT>
601.58

> <EXACT_MASS>
601.168992632

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.590164293459736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R)-2-[(S)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxy-N-[(3R,6S)-3-methyl-5-oxo-1,4-thiazepan-6-yl]-3,4-dihydro-2H-pyran-6-carboxamide

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-4.299610710666667

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.595709272278196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69570870282493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449897249675388

> <JCHEM_POLAR_SURFACE_AREA>
248.31

> <JCHEM_REFRACTIVITY>
136.6572

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6R)-6-[(S)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-4,5-dihydroxy-N-[(3R,6S)-3-methyl-5-oxo-1,4-thiazepan-6-yl]-5,6-dihydro-4H-pyran-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4297    2.7055   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.6005   -1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    1.8090   -1.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7128    0.7090   -0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3744   -0.4432   -1.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6465   -1.3601   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.6401   -1.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6220   -1.2634   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.6764   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.0988    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -0.2437    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -1.4132    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.8238    0.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2498   -1.9512    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236   -1.2962    2.5280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4012    0.5102    2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0149    1.1924    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5928    2.6421    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5778    0.5934    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055   -0.1240   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -0.1943   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.5594   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -3.1658   -2.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8073   -2.4967   -3.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -3.1095   -1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0704   -3.8002   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.2020   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.5613   -1.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.6624   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.3448    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.4509    1.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5710    1.3250    1.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882    2.3974    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    2.3490    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267    1.1530    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909    1.0385    1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    0.0852    1.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    0.1778    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -0.8334    0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    2.6043    0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7043    3.2414    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    3.1600   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.2714   -3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    1.6981   -3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    1.4328   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    1.1804    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.1851   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.0852   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -2.0948   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -0.1202    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -2.5562    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -2.6521    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0283    0.8156    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    0.8575    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1108    1.1596    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623    3.0614    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3134    3.2254    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    2.7064    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556    0.7097   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -2.8810   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -4.2109   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.7821   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -3.5185   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -4.5502   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -3.2699   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -2.8827   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.6727    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    3.3438    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    3.2207    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920   -0.8229    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    3.2669    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    2.8195    1.4372 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
 17 19  1  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  2  0
  4 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 31 40  1  0
 40 41  1  0
 40  3  1  0
 25  7  1  0
 38 32  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
  4 46  1  1
  5 47  1  6
  7 48  1  6
 12 49  1  0
 13 50  1  1
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  6
 26 64  1  0
 28 65  1  0
 28 66  1  0
 31 67  1  1
 33 68  1  0
 34 69  1  0
 37 70  1  0
 40 71  1  6
 41 72  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       3.430   2.705  -3.103  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.750   2.600  -1.896  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.506   1.809  -1.041  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.713   0.709  -0.400  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.374  -0.443  -1.296  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.647  -1.360  -0.496  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.419  -1.640  -1.038  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.622  -1.263  -0.169  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.929  -1.676  -0.505  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.046  -1.099   0.237  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.788  -0.244   1.160  0.00  0.00           O+0
HETATM   12  N   UNK     0      -4.386  -1.413   0.012  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.483  -0.824   0.766  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.250  -1.951   1.421  0.00  0.00           C+0
HETATM   15  S   UNK     0      -7.524  -1.296   2.528  0.00  0.00           S+0
HETATM   16  C   UNK     0      -7.401   0.510   2.633  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.015   1.192   1.429  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.593   2.642   1.472  0.00  0.00           C+0
HETATM   19  N   UNK     0      -7.578   0.593   0.197  0.00  0.00           N+0
HETATM   20  C   UNK     0      -6.406  -0.124  -0.158  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.086  -0.194  -1.371  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.135  -2.559  -1.462  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.020  -3.166  -2.236  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.807  -2.497  -3.441  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.225  -3.110  -1.382  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.070  -3.800  -0.188  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.561  -1.202  -1.744  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.819  -2.561  -1.390  0.00  0.00           N+0
HETATM   29  O   UNK     0       4.432  -0.662  -2.487  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.505   0.345   0.673  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.128   1.451   1.171  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.571   1.325   1.291  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.288   2.397   1.626  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.678   2.349   1.759  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.327   1.153   1.536  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.591   1.038   1.640  0.00  0.00           O+0
HETATM   37  N   UNK     0       7.584   0.085   1.200  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.236   0.178   1.082  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.582  -0.833   0.769  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.854   2.604   0.234  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.704   3.241   0.674  0.00  0.00           O+0
HETATM   42  H   UNK     0       4.428   3.160  -2.962  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.837   3.271  -3.861  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.576   1.698  -3.534  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.433   1.433  -1.467  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.789   1.180   0.015  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.771  -0.185  -2.158  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.266  -1.085  -1.986  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.653  -2.095  -0.718  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.100  -0.120   1.524  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.757  -2.556   0.625  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.565  -2.652   1.930  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.028   0.816   3.520  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.360   0.858   2.792  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.111   1.160   1.560  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.562   3.061   0.436  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.313   3.225   2.069  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.577   2.706   1.925  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.256   0.710  -0.588  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.162  -2.881  -1.722  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.284  -4.211  -2.505  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.468  -1.782  -3.578  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.107  -3.519  -1.893  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.548  -4.550  -0.057  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.753  -3.270  -2.147  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.066  -2.883  -0.432  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.771   1.673   2.207  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.762   3.344   1.802  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.248   3.221   2.030  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.092  -0.823   1.032  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.697   3.267   0.070  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.271   2.820   1.437  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40   45                                             
CONECT    4    3    5   30   46                                             
CONECT    5    4    6   27   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   25   48                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   49                                                  
CONECT   13   12   14   20   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   53   54                                             
CONECT   17   16   18   19   55                                             
CONECT   18   17   56   57   58                                             
CONECT   19   17   20   59                                                  
CONECT   20   19   21   13                                                  
CONECT   21   20                                                            
CONECT   22    9   23   60                                                  
CONECT   23   22   24   25   61                                             
CONECT   24   23   62                                                       
CONECT   25   23   26    7   63                                             
CONECT   26   25   64                                                       
CONECT   27    5   28   29                                                  
CONECT   28   27   65   66                                                  
CONECT   29   27                                                            
CONECT   30    4   31                                                       
CONECT   31   30   32   40   67                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   35   69                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   70                                                  
CONECT   38   37   39   32                                                  
CONECT   39   38                                                            
CONECT   40   31   41    3   71                                             
CONECT   41   40   72                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   37                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
    3.4297    2.7055   -3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.6005   -1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    1.8090   -1.0414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7128    0.7090   -0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3744   -0.4432   -1.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6465   -1.3601   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.6401   -1.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6220   -1.2634   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.6764   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.0988    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -0.2437    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -1.4132    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.8238    0.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2498   -1.9512    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236   -1.2962    2.5280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4012    0.5102    2.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0149    1.1924    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5928    2.6421    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5778    0.5934    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055   -0.1240   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -0.1943   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.5594   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -3.1658   -2.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8073   -2.4967   -3.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -3.1095   -1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0704   -3.8002   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.2020   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.5613   -1.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.6624   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.3448    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.4509    1.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5710    1.3250    1.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882    2.3974    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    2.3490    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267    1.1530    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909    1.0385    1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    0.0852    1.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    0.1778    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -0.8334    0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    2.6043    0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7043    3.2414    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    3.1600   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.2714   -3.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    1.6981   -3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    1.4328   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    1.1804    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.1851   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.0852   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -2.0948   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -0.1202    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -2.5562    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649   -2.6521    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0283    0.8156    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3601    0.8575    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1108    1.1596    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623    3.0614    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3134    3.2254    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    2.7064    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556    0.7097   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -2.8810   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -4.2109   -2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -1.7821   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -3.5185   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -4.5502   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -3.2699   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -2.8827   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    1.6727    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    3.3438    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    3.2207    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920   -0.8229    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    3.2669    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    2.8195    1.4372 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
 17 19  1  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  2  0
  4 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 31 40  1  0
 40 41  1  0
 40  3  1  0
 25  7  1  0
 38 32  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
  4 46  1  1
  5 47  1  6
  7 48  1  6
 12 49  1  0
 13 50  1  1
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  6
 26 64  1  0
 28 65  1  0
 28 66  1  0
 31 67  1  1
 33 68  1  0
 34 69  1  0
 37 70  1  0
 40 71  1  6
 41 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S,4R)-3,4-Dihydroxy-N-[(3R,6S)-5-hydroxy-3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-6-yl]-2-[(S)-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl](C-hydroxycarbonimidoyl)methoxy]-3,4-dihydro-2H-pyran-6-carboximidate	Generator

Chemical Formula

C₂₃H₃₁N₅O₁₂S

Average Mass

601.5800 Da

Monoisotopic Mass

601.16899 Da

IUPAC Name

(2R,3S,4R)-2-[(S)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxy-N-[(3R,6S)-3-methyl-5-oxo-1,4-thiazepan-6-yl]-3,4-dihydro-2H-pyran-6-carboxamide

Traditional Name

(4R,5S,6R)-6-[(S)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-4,5-dihydroxy-N-[(3R,6S)-3-methyl-5-oxo-1,4-thiazepan-6-yl]-5,6-dihydro-4H-pyran-2-carboxamide

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](O)[C@@H](OC1[C@H](O[C@@H]1OC(=C[C@@H](O)[C@@H]1O)C(=O)N[C@@H]1CSC[C@@H](C)NC1=O)C(N)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C23H31N5O12S/c1-8-6-41-7-9(19(34)25-8)26-20(35)11-5-10(29)13(31)22(38-11)40-17(18(24)33)16-15(37-2)14(32)21(39-16)28-4-3-12(30)27-23(28)36/h3-5,8-10,13-17,21-22,29,31-32H,6-7H2,1-2H3,(H2,24,33)(H,25,34)(H,26,35)(H,27,30,36)/t8-,9-,10-,13+,14-,15+,16?,17+,21-,22+/m1/s1

InChI Key

CZGXONQQLSSPKM-JQASJSGKSA-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 griseus	NPAtlas	12760682

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	-1	ALOGPS
logP	-4.3	ChemAxon
logS	-1.8	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	248.31 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.66 m³·mol⁻¹	ChemAxon
Polarizability	57.59 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

NPA001499

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583509

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for A-500359 M2 (NP0004614)

MOL for NP0004614 (A-500359 M2)

3D MOL for NP0004614 (A-500359 M2)

3D SDF for NP0004614 (A-500359 M2)

3D-SDF for NP0004614 (A-500359 M2)

PDB for NP0004614 (A-500359 M2)

3D PDB for NP0004614 (A-500359 M2)

SMILES for NP0004614 (A-500359 M2)

INCHI for NP0004614 (A-500359 M2)

Structure for NP0004614 (A-500359 M2)

3D Structure for NP0004614 (A-500359 M2)