NP-MRD: Showing NP-Card for Antibiotic BU 2231B (NP0062061)

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Record Information

Version

2.0

Created at

2022-04-28 06:44:22 UTC

Updated at

2022-04-28 06:44:22 UTC

NP-MRD ID

NP0062061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic BU 2231B

Description

2-{2-[(1R,2S)-2-{[(2S,3R)-2-{[(3R,4R)-4-{[(2S,3S)-2-[({2-[(1R)-1-{[(2S)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl}(hydroxy)methylidene)amino]-3-{[(2R,3R,4R,5R,6S)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxypentylidene]amino}-1,3-dihydroxybutylidene]amino}-2-{[(2R,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxyethyl]-1,3-thiazol-4-yl}-N-{3-[(4-aminobutyl)amino]propyl}-1,3-thiazole-4-carboximidic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 2-{2-[(1R,2S)-2-{[(2S,3R)-2-{[(3R,4R)-4-{[(2S,3S)-2-[({2-[(1R)-1-{[(2S)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl}(hydroxy)methylidene)amino]-3-{[(2R,3R,4R,5R,6S)-3-{[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxypentylidene]amino}-1,3-dihydroxybutylidene]amino}-2-{[(2R,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxyethyl]-1,3-thiazol-4-yl}-N-{3-[(4-aminobutyl)amino]propyl}-1,3-thiazole-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208442D          

110116  0  0  1  0            999 V2000
    4.0476    4.7077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8175    4.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    4.9299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3308    5.7449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5609    6.0412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9192    5.5226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1493    5.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    6.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    6.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    4.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    3.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9458    3.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    2.1098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    1.9022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328   -0.3034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -1.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -4.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -4.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -5.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -6.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -6.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    3.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    4.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406    4.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1805    4.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787    3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    4.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620    4.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4903    3.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036    4.7077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7735    4.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4151    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2868    5.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1851    4.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8267    5.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984    5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9284    6.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3400    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2117    7.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533    7.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6232    7.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7515    6.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1099    6.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382    5.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5215    6.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7249    8.6343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3666    9.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382    9.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4683   10.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798   10.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    8.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8267    9.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0567   10.0419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4151    9.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9284   10.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585   11.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5700   11.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3134    3.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0833    3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7756    3.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4163    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1200    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2961    2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6718    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8001    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1585    1.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2868    1.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0567    0.8551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6984    1.3737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5700    2.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4683    1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1099    1.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1851    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6452    0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3886    2.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7469    1.7442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8753    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336    0.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4637    0.7069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3354    1.5219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9770    2.0405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8487    2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9238    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    1.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    0.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8221    0.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620   -0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753    5.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672    2.9296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0256    2.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371    2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    4.1890    0.0000 C   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 57 58  1  0  0  0  0
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 54 59  1  0  0  0  0
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 58 61  1  0  0  0  0
 56 62  1  0  0  0  0
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 68 69  1  0  0  0  0
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 69 71  1  0  0  0  0
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 50 74  1  0  0  0  0
 74 75  1  0  0  0  0
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 94 95  1  0  0  0  0
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 97 98  1  6  0  0  0
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100101  2  0  0  0  0
100102  1  0  0  0  0
 95103  1  1  0  0  0
 94104  1  6  0  0  0
104105  1  0  0  0  0
 46106  1  1  0  0  0
 39107  1  0  0  0  0
107108  1  1  0  0  0
107109  1  0  0  0  0
  1110  1  6  0  0  0
M  END

     RDKit          3D

208214  0  0  0  0  0  0  0  0999 V2000
    8.2200   -5.4414    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626   -5.4490    2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045   -6.5334    3.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565   -7.5974    3.6552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -6.5380    4.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -5.5405    4.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -5.6365    5.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2554   -5.0223    6.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -5.1588    7.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -5.8311    7.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -4.6552    8.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -5.2233    5.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -3.8258    4.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -3.5441    4.6267 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3973   -4.2432    3.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -2.0866    4.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.6511    3.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -1.2121    5.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -4.5367    3.6880 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499   -4.4207    2.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -3.2608    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -3.0458    1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208442D          

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M  END
> <DATABASE_ID>
NP0062061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@H](NC(=O)C[C@@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=NC(=NC(N)=C1C)[C@@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CN=CN1)C(=O)N[C@@H](O[C@H]1O[C@H](C)[C@@H](N)[C@@H](O)[C@H]1O)[C@@H](O)C1=NC(=CS1)C1=NC(=CS1)C(=O)NCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C62H98N20O26S2/c1-21-36(79-51(81-49(21)67)26(12-33(65)87)73-14-25(64)50(68)96)53(98)80-38(46(27-15-71-20-74-27)105-61-48(42(92)39(89)31(16-83)104-61)106-60-44(94)47(107-62(69)101)40(90)32(17-84)103-60)55(100)75-22(2)30(86)13-34(88)78-37(23(3)85)54(99)82-56(108-59-43(93)41(91)35(66)24(4)102-59)45(95)58-77-29(19-110-58)57-76-28(18-109-57)52(97)72-11-7-10-70-9-6-5-8-63/h15,18-20,22-26,30-32,35,37-48,56,59-61,70,73,83-86,89-95H,5-14,16-17,63-64,66H2,1-4H3,(H2,65,87)(H2,68,96)(H2,69,101)(H,71,74)(H,72,97)(H,75,100)(H,78,88)(H,80,98)(H,82,99)(H2,67,79,81)/t22-,23-,24-,25+,26-,30-,31+,32-,35-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47+,48-,56+,59-,60+,61+/m1/s1

> <INCHI_KEY>
JBMBADLYKKSXRS-UDDREGADSA-N

> <FORMULA>
C62H98N20O26S2

> <MOLECULAR_WEIGHT>
1603.7

> <EXACT_MASS>
1602.640255704

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
208

> <JCHEM_AVERAGE_POLARIZABILITY>
158.41713352608303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-2-[(1S,2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3R)-4-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-13.169285805097045

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
11.971550305367662

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.054124425411187

> <JCHEM_PKA_STRONGEST_BASIC>
10.512551530210336

> <JCHEM_POLAR_SURFACE_AREA>
770.2900000000001

> <JCHEM_REFRACTIVITY>
384.181

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-2-[(1S,2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3R)-4-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.555   8.788   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.993   8.234   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.190   9.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.951  10.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.514  11.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.316  10.309   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.879  10.862   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       8.274  12.798   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.149  11.692   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.628   8.649   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.867   7.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.232   6.713   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.909   4.639   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      12.280   3.938   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      12.038   2.418   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.517   2.178   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.819   3.551   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.817   0.806   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      10.514  -0.566   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       9.425  -1.654   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.053  -0.954   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.295   0.567   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.680  -1.652   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.389  -0.812   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       6.598  -3.190   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.225  -3.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.143  -5.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.771  -6.123   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.689  -7.661   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.316  -8.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.234  -9.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.861 -10.595   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.779 -12.132   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.594 -12.830   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      13.304   6.575   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      14.502   7.543   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.262   9.064   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.939   6.990   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      17.137   7.958   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      18.574   7.405   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.814   5.883   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.772   8.373   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.209   7.820   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.449   6.298   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.407   8.788   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      23.844   8.234   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      25.042   9.203   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      24.802  10.724   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      26.479   8.649   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      27.676   9.617   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      27.437  11.139   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      26.000  11.692   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      28.635  12.107   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      28.395  13.628   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      29.593  14.596   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      31.030  14.043   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      31.270  12.522   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.072  11.554   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.311  10.032   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      32.707  11.968   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      29.353  16.117   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      30.551  17.085   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      30.311  18.607   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      28.874  19.160   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0      31.509  19.575   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      27.916  16.671   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      27.676  18.192   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.239  18.745   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      25.042  17.777   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      26.000  20.266   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      24.563  20.819   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0      27.197  21.234   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      26.718   7.128   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      28.156   6.575   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      29.448   7.412   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      30.644   6.442   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      30.091   5.005   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      28.553   5.087   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      25.521   6.160   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      25.760   4.639   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      24.563   3.671   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      24.802   2.149   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      26.239   1.596   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      27.437   2.564   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      27.197   4.086   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      28.874   2.011   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      30.072   2.979   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      26.479   0.075   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      23.604   1.181   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      23.125   4.224   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      21.928   3.256   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      22.167   1.735   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      20.969   0.766   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      19.532   1.320   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      19.293   2.841   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      20.490   3.809   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      20.251   5.330   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      17.856   3.394   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      16.658   2.426   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      15.221   2.979   0.000  0.00  0.00           O+0
HETATM  102  N   UNK     0      16.897   0.905   0.000  0.00  0.00           N+0
HETATM  103  O   UNK     0      18.335   0.352   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      21.209  -0.755   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      20.011  -1.723   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      22.167  10.309   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      16.179   5.469   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      14.981   4.500   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      17.616   4.915   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       6.358   7.820   0.000  0.00  0.00           C+0
CONECT    1    2    6  110                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   19                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   11   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  107                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  106                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   74                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   54   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   56   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   62   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   50   75   80                                                  
CONECT   75   74   76   79                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   75                                                       
CONECT   80   74   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83   91                                                  
CONECT   83   82   84   90                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85   81                                                       
CONECT   87   85   88                                                       
CONECT   88   87                                                            
CONECT   89   84                                                            
CONECT   90   83                                                            
CONECT   91   82   92                                                       
CONECT   92   91   93   97                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95  104                                                  
CONECT   95   94   96  103                                                  
CONECT   96   95   97   99                                                  
CONECT   97   96   92   98                                                  
CONECT   98   97                                                            
CONECT   99   96  100                                                       
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100                                                            
CONECT  103   95                                                            
CONECT  104   94  105                                                       
CONECT  105  104                                                            
CONECT  106   46                                                            
CONECT  107   39  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107                                                            
CONECT  110    1                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  232    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₂H₉₈N₂₀O₂₆S₂

Average Mass

1603.7000 Da

Monoisotopic Mass

1602.64026 Da

IUPAC Name

(2S,3S,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-2-[(1S,2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3R)-4-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(1H-imidazol-5-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

Traditional Name

(2S,3S,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-2-[(1S,2S)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3R)-4-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-{4-[4-({3-[(4-aminobutyl)amino]propyl}carbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-hydroxybutan-2-yl]carbamoyl}-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl carbamate

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H](NC(=O)C[C@@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=NC(=NC(N)=C1C)[C@@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CN=CN1)C(=O)N[C@@H](O[C@H]1O[C@H](C)[C@@H](N)[C@@H](O)[C@H]1O)[C@@H](O)C1=NC(=CS1)C1=NC(=CS1)C(=O)NCCCNCCCCN

InChI Identifier

InChI=1S/C62H98N20O26S2/c1-21-36(79-51(81-49(21)67)26(12-33(65)87)73-14-25(64)50(68)96)53(98)80-38(46(27-15-71-20-74-27)105-61-48(42(92)39(89)31(16-83)104-61)106-60-44(94)47(107-62(69)101)40(90)32(17-84)103-60)55(100)75-22(2)30(86)13-34(88)78-37(23(3)85)54(99)82-56(108-59-43(93)41(91)35(66)24(4)102-59)45(95)58-77-29(19-110-58)57-76-28(18-109-57)52(97)72-11-7-10-70-9-6-5-8-63/h15,18-20,22-26,30-32,35,37-48,56,59-61,70,73,83-86,89-95H,5-14,16-17,63-64,66H2,1-4H3,(H2,65,87)(H2,68,96)(H2,69,101)(H,71,74)(H,72,97)(H,75,100)(H,78,88)(H,80,98)(H,82,99)(H2,67,79,81)/t22-,23-,24-,25+,26-,30-,31+,32-,35-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47+,48-,56+,59-,60+,61+/m1/s1

InChI Key

JBMBADLYKKSXRS-UDDREGADSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
O-glycosyl compound
Glycosyl compound
Disaccharide
Aralkylamine
2,4-disubstituted 1,3-thiazole
Imidolactam
Pyrimidine
Oxane
Hydropyrimidine
Heteroaromatic compound
Thiazole
Imidazole
Azole
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Imine
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-13	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	10.51	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	770.29 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	384.18 m³·mol⁻¹	ChemAxon
Polarizability	158.42 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163041226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic BU 2231B (NP0062061)

MOL for NP0062061 (Antibiotic BU 2231B)

3D MOL for NP0062061 (Antibiotic BU 2231B)

3D SDF for NP0062061 (Antibiotic BU 2231B)

3D-SDF for NP0062061 (Antibiotic BU 2231B)

PDB for NP0062061 (Antibiotic BU 2231B)

3D PDB for NP0062061 (Antibiotic BU 2231B)

SMILES for NP0062061 (Antibiotic BU 2231B)

INCHI for NP0062061 (Antibiotic BU 2231B)

Structure for NP0062061 (Antibiotic BU 2231B)

3D Structure for NP0062061 (Antibiotic BU 2231B)