NP-MRD: Showing NP-Card for Glycinothricin (NP0021338)

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Record Information

Version

2.0

Created at

2021-01-06 06:36:04 UTC

Updated at

2021-07-15 17:36:05 UTC

NP-MRD ID

NP0021338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycinothricin

Provided By

NPAtlas

Description

Glycinothricin is found in Streptomyces, Streptomyces griseus and Streptomyces griseus No.979. Glycinothricin was first documented in 1977 (PMID: 407205). Based on a literature review very few articles have been published on {[(2S,3R,4R,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-(2-amino-N-methylacetamido)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}methanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

 61 63  0  0  0  0            999 V2000
    5.7072    1.5163   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.7584   -0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -0.5144   -0.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8798   -1.5178    0.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2641   -1.5955    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.9348    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4713   -1.6225    0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.5848    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7959    1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.3830    0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4778    0.9057   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    1.7509    0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816    3.1452    0.7313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6062    3.7025   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.7586    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4837    2.7073    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    3.7455   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    4.7447    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    3.7833   -1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    0.3791    0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2703    0.4314    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.6637    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6413   -1.9649    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -2.9532    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -2.2847   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -1.3830   -2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -3.5619   -1.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5241   -4.5523   -0.8966 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1829    0.5341    1.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.3319    0.9030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1924    1.3314   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.5210   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316    0.8422   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    1.8961   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    2.3640   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.4245    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.9742   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -2.5034   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -2.4471    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.6714   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -2.6259    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.2252    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -1.0301   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.3132    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    3.7571    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    3.0337    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    4.6811   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.9495   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788    4.5445    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    5.6823   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.0596   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    0.7980    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.6714    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -3.8620    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -2.5265    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -3.2445    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -3.9400   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.3850   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -4.8803   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -5.3920   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.1474    1.8021 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
  4  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31  2  1  0  0  0  0
 30  6  1  0  0  0  0
 22 10  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  6  0  0  0
  5 39  1  0  0  0  0
  6 40  1  6  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  6  0  0  0
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 13 45  1  0  0  0  0
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 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 30 61  1  1  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.7072    1.5163   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.7584   -0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -0.5144   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -1.5178    0.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2641   -1.5955    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.9348    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4713   -1.6225    0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.5848    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7959    1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.3830    0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4778    0.9057   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    1.7509    0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816    3.1452    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.7025   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.7586    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2703    0.4314    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6812   -2.2847   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5515    0.3319    0.9030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1924    1.3314   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.5210   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316    0.8422   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    1.8961   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    2.3640   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.4245    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.9742   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -2.5034   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -2.4471    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.6714   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -2.6259    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3705    3.0337    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9930   -3.3850   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -4.8803   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1791    0.1474    1.8021 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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  4  5  1  0
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M  END


  Mrv1652306242120423D          

 61 63  0  0  0  0            999 V2000
    5.7072    1.5163   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.7584   -0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -0.5144   -0.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8798   -1.5178    0.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5234   -0.9348    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4713   -1.6225    0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.5848    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7959    1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.3830    0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6062    3.7025   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.7586    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2703    0.4314    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.6637    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6413   -1.9649    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -2.9532    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -2.2847   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -1.3830   -2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -3.5619   -1.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5241   -4.5523   -0.8966 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1829    0.5341    1.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.3319    0.9030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1924    1.3314   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.5210   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316    0.8422   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    1.8961   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    2.3640   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.4245    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.9742   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -2.5034   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -2.4471    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.6714   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -2.6259    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.2252    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -1.0301   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.3132    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    3.7571    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    3.0337    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    4.6811   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.9495   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788    4.5445    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    5.6823   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.0596   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    0.7980    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.6714    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -3.8620    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -2.5265    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -3.2445    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -3.9400   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.3850   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -4.8803   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -5.3920   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.1474    1.8021 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
  4  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31  2  1  0  0  0  0
 30  6  1  0  0  0  0
 22 10  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  6  0  0  0
  5 39  1  0  0  0  0
  6 40  1  6  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  6  0  0  0
 12 44  1  1  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  6  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 51  1  6  0  0  0
 21 52  1  0  0  0  0
 22 53  1  1  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 30 61  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0021338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(N([H])C2=N[C@]3([H])C(=O)N(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]3([H])N2[H])[C@]([H])(N(C(=O)C([H])([H])N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H29N7O8/c1-23-4-6(26)9-10(15(23)29)21-17(20-9)22-14-11(24(2)8(27)3-18)12(28)13(32-16(19)30)7(5-25)31-14/h6-7,9-14,25-26,28H,3-5,18H2,1-2H3,(H2,19,30)(H2,20,21,22)/t6-,7+,9-,10+,11-,12-,13+,14-/m1/s1

> <INCHI_KEY>
IGGCBWFVVFZDLU-YHISCQQRSA-N

> <FORMULA>
C17H29N7O8

> <MOLECULAR_WEIGHT>
459.46

> <EXACT_MASS>
459.207760922

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92112809820268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-1H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-(2-amino-N-methylacetamido)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl carbamate

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-5.336084039666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.705866458937681

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.129928197724034

> <JCHEM_PKA_STRONGEST_BASIC>
9.1222163695458

> <JCHEM_POLAR_SURFACE_AREA>
225.3

> <JCHEM_REFRACTIVITY>
103.87799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-1H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-(2-amino-N-methylacetamido)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.7072    1.5163   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.7584   -0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -0.5144   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -1.5178    0.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2641   -1.5955    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.9348    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4713   -1.6225    0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.5848    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7959    1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.3830    0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4778    0.9057   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    1.7509    0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816    3.1452    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.7025   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.7586    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4837    2.7073    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    3.7455   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    4.7447    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    3.7833   -1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    0.3791    0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2703    0.4314    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.6637    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6413   -1.9649    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -2.9532    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -2.2847   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -1.3830   -2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -3.5619   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -4.5523   -0.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.5341    1.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.3319    0.9030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1924    1.3314   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.5210   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316    0.8422   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    1.8961   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    2.3640   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.4245    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.9742   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -2.5034   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -2.4471    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.6714   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -2.6259    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.2252    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -1.0301   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.3132    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    3.7571    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    3.0337    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    4.6811   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.9495   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788    4.5445    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    5.6823   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.0596   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    0.7980    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.6714    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -3.8620    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -2.5265    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -3.2445    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -3.9400   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.3850   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -4.8803   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -5.3920   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.1474    1.8021 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  2  1  0
 30  6  1  0
 22 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  5 39  1  0
  6 40  1  6
  7 41  1  0
  9 42  1  0
 10 43  1  6
 12 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  6
 18 49  1  0
 18 50  1  0
 20 51  1  6
 21 52  1  0
 22 53  1  1
 24 54  1  0
 24 55  1  0
 24 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  1
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       5.707   1.516  -1.976  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.242   0.758  -0.816  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.842  -0.514  -0.530  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.880  -1.518   0.099  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.264  -1.595   1.457  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.523  -0.935   0.048  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.471  -1.623   0.708  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.552  -0.585   1.065  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.145  -0.796   1.267  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.773  -0.383   0.220  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.478   0.906  -0.127  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.257   1.751   0.662  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.682   3.145   0.731  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.606   3.703  -0.544  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.636   1.759   0.001  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.484   2.707   0.562  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.972   3.745  -0.218  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.851   4.745   0.328  0.00  0.00           N+0
HETATM   19  O   UNK     0      -3.618   3.783  -1.422  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.185   0.379   0.114  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.270   0.431   1.019  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.197  -0.664   0.567  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.641  -1.965   0.099  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.052  -2.953   1.084  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.681  -2.285  -1.283  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.309  -1.383  -2.105  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.112  -3.562  -1.864  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.524  -4.552  -0.897  0.00  0.00           N+0
HETATM   29  N   UNK     0       2.183   0.534   1.173  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.551   0.332   0.903  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.192   1.331  -0.004  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.865   2.521  -0.058  0.00  0.00           O+0
HETATM   33  H   UNK     0       5.632   0.842  -2.841  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.728   1.896  -1.849  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.007   2.364  -2.175  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.783  -0.425   0.073  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.179  -0.974  -1.505  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.953  -2.503  -0.390  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.026  -2.447   1.861  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.298  -0.671  -1.008  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.364  -2.626   0.900  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.254  -1.225   2.115  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.507  -1.030  -0.667  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.306   1.313   1.672  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.225   3.757   1.454  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.371   3.034   1.082  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.584   4.681  -0.492  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.427   1.950  -1.087  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.479   4.545   1.111  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.804   5.682  -0.128  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.631   0.060  -0.844  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.964   0.798   1.892  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.258  -0.671   1.674  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.423  -3.862   1.076  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.949  -2.527   2.126  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.114  -3.244   0.980  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.275  -3.940  -2.496  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.993  -3.385  -2.547  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.512  -4.880  -1.060  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.904  -5.392  -0.994  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.179   0.147   1.802  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   31                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5    6   38                                             
CONECT    5    4   39                                                       
CONECT    6    4    7   30   40                                             
CONECT    7    6    8   41                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   22   43                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   15   44                                             
CONECT   13   12   14   45   46                                             
CONECT   14   13   47                                                       
CONECT   15   12   16   20   48                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   49   50                                                  
CONECT   19   17                                                            
CONECT   20   15   21   22   51                                             
CONECT   21   20   52                                                       
CONECT   22   20   23   10   53                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   54   55   56                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   57   58                                             
CONECT   28   27   59   60                                                  
CONECT   29    8   30                                                       
CONECT   30   29   31    6   61                                             
CONECT   31   30   32    2                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    5.7072    1.5163   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.7584   -0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -0.5144   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -1.5178    0.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2641   -1.5955    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.9348    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4713   -1.6225    0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.5848    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7959    1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.3830    0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4778    0.9057   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    1.7509    0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816    3.1452    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.7025   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.7586    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4837    2.7073    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    3.7455   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    4.7447    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    3.7833   -1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    0.3791    0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2703    0.4314    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.6637    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6413   -1.9649    0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -2.9532    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -2.2847   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -1.3830   -2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -3.5619   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -4.5523   -0.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.5341    1.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.3319    0.9030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1924    1.3314   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.5210   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316    0.8422   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    1.8961   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    2.3640   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.4245    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.9742   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -2.5034   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -2.4471    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.6714   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -2.6259    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.2252    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -1.0301   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.3132    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    3.7571    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    3.0337    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    4.6811   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.9495   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788    4.5445    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    5.6823   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.0596   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    0.7980    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.6714    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -3.8620    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -2.5265    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -3.2445    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -3.9400   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.3850   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -4.8803   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -5.3920   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.1474    1.8021 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  8 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  2  1  0
 30  6  1  0
 22 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  5 39  1  0
  6 40  1  6
  7 41  1  0
  9 42  1  0
 10 43  1  6
 12 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  6
 18 49  1  0
 18 50  1  0
 20 51  1  6
 21 52  1  0
 22 53  1  1
 24 54  1  0
 24 55  1  0
 24 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 30 61  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(2S,3R,4R,5R,6R)-6-{[(3as,7R,7as)-7-hydroxy-5-methyl-4-oxo-3H,3ah,4H,5H,6H,7H,7ah-imidazo[4,5-c]pyridin-2-yl]amino}-5-(2-amino-N-methylacetamido)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}methanimidate	Generator

Chemical Formula

C₁₇H₂₉N₇O₈

Average Mass

459.4600 Da

Monoisotopic Mass

459.20776 Da

IUPAC Name

(2S,3R,4R,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-1H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-(2-amino-N-methylacetamido)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl carbamate

Traditional Name

(2S,3R,4R,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-1H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-(2-amino-N-methylacetamido)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl carbamate

CAS Registry Number

Not Available

SMILES

CN([C@@H]1[C@@H](O)[C@@H](OC(N)=O)[C@H](CO)O[C@H]1NC1=N[C@H]2[C@H](N1)[C@H](O)CN(C)C2=O)C(=O)CN

InChI Identifier

InChI=1S/C17H29N7O8/c1-23-4-6(26)9-10(15(23)29)21-17(20-9)22-14-11(24(2)8(27)3-18)12(28)13(32-16(19)30)7(5-25)31-14/h6-7,9-14,25-26,28H,3-5,18H2,1-2H3,(H2,19,30)(H2,20,21,22)/t6-,7+,9-,10+,11-,12-,13+,14-/m1/s1

InChI Key

IGGCBWFVVFZDLU-YHISCQQRSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	407205
Streptomyces griseus	LOTUS Database	35616633
Streptomyces griseus No.979	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-5.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	225.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.88 m³·mol⁻¹	ChemAxon
Polarizability	44.92 Å³	ChemAxon
Number of Rings	3	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

NPA021123

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sawada Y, Kawakami S, Taniyama H: Glycinothricin, a new streptothricin-class antibiotic from Streptomyces griseus. J Antibiot (Tokyo). 1977 Jun;30(6):460-7. doi: 10.7164/antibiotics.30.460. [PubMed:407205 ]

Showing NP-Card for Glycinothricin (NP0021338)

MOL for NP0021338 (Glycinothricin)

3D MOL for NP0021338 (Glycinothricin)

3D SDF for NP0021338 (Glycinothricin)

3D-SDF for NP0021338 (Glycinothricin)

PDB for NP0021338 (Glycinothricin)

3D PDB for NP0021338 (Glycinothricin)

SMILES for NP0021338 (Glycinothricin)

INCHI for NP0021338 (Glycinothricin)

Structure for NP0021338 (Glycinothricin)

3D Structure for NP0021338 (Glycinothricin)