NP-MRD: Showing NP-Card for Antibiotic BU 2231A (NP0062060)

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Record Information

Version

2.0

Created at

2022-04-28 06:44:19 UTC

Updated at

2022-04-28 06:44:19 UTC

NP-MRD ID

NP0062060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic BU 2231A

Description

(3S)-3-amino-6-{[(2-{2-[(1S,2R)-2-{[(2S,3S)-2-{[(3R,4R)-4-{[(2R,3R)-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-{[(2S,3S,4S,5R,6R)-3-{[(2S,3R,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-{[(2S,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxyethyl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-{3-[(4-aminobutyl)amino]propyl}hexanimidic 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 (3S)-3-amino-6-{[(2-{2-[(1S,2R)-2-{[(2S,3S)-2-{[(3R,4R)-4-{[(2R,3R)-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-{[(2S,3S,4S,5R,6R)-3-{[(2S,3R,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-{[(2S,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxyethyl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-{3-[(4-aminobutyl)amino]propyl}hexanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208442D          

119125  0  0  1  0            999 V2000
   -1.1387    4.9356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3103    5.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    5.9975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7080    5.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5365    4.6385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7518    4.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5803    3.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    4.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    5.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    6.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    7.3565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8687    7.1015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6972    6.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    7.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    8.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    8.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    8.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    7.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    8.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    8.9972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    8.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    7.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    7.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    6.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    8.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335    7.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624    7.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769    8.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0914    7.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058    8.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    7.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    7.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6637    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3782    7.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0926    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    7.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5216    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2361    7.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9505    8.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769    8.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    7.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    9.2254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5656    9.4803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   10.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   10.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   10.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   11.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0802   11.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   11.6041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6494   12.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4341   12.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0472   12.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   13.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3902   13.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0033   13.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8318   12.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7879   13.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4010   12.8788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1856   13.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3572   13.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7441   14.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595   14.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3464   14.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9156   15.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7987   12.5817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5834   12.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1965   12.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0249   11.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9811   12.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6272   11.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2403   11.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0688   10.4158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2842   10.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6819    9.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5103    9.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4665   10.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1640   14.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9177   15.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8315   15.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245   16.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   15.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   13.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   14.3221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8102   14.0672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1971   14.6192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3686   15.4262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1532   15.6811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7663   15.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   16.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   16.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   15.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   14.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   13.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2409   13.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   13.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2848   12.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8979   11.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6825   12.1983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2956   11.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   11.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   10.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   10.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   11.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   12.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   13.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   13.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910   11.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    9.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3833    9.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   10.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    4.6806    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  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 30 44  1  6  0  0  0
 11 45  1  1  0  0  0
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 46 47  2  0  0  0  0
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 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
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 66 67  1  0  0  0  0
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 63 68  1  0  0  0  0
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 67 70  1  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 71 76  1  6  0  0  0
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 77 78  1  0  0  0  0
 78 79  1  6  0  0  0
 78 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 59 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
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 91100  1  6  0  0  0
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101102  1  0  0  0  0
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103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
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106107  1  1  0  0  0
105108  1  6  0  0  0
108109  1  0  0  0  0
109110  2  0  0  0  0
109111  1  0  0  0  0
104112  1  1  0  0  0
103113  1  6  0  0  0
113114  1  0  0  0  0
 55115  1  1  0  0  0
 48116  1  0  0  0  0
116117  1  6  0  0  0
116118  1  0  0  0  0
  1119  1  6  0  0  0
M  END

     RDKit          3D

229235  0  0  0  0  0  0  0  0999 V2000
    3.3909   -2.0970    6.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -3.2650    6.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -4.2119    7.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -4.0014    8.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -5.2912    7.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -5.4512    6.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -6.6616    5.8429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4510   -6.2328    5.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208442D          

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   -6.0910   11.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    9.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3833    9.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0062060

> <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)NCCC[C@H](N)CC(=O)NCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C68H110N22O27S2/c1-25-42(87-57(89-55(25)74)31(16-38(72)95)81-18-30(71)56(75)105)59(107)88-44(52(32-19-78-24-82-32)114-67-54(48(101)45(98)36(20-91)113-67)115-66-50(103)53(116-68(76)110)46(99)37(21-92)112-66)61(109)83-26(2)35(94)17-40(97)86-43(27(3)93)60(108)90-62(117-65-49(102)47(100)41(73)28(4)111-65)51(104)64-85-34(23-119-64)63-84-33(22-118-63)58(106)80-13-7-9-29(70)15-39(96)79-14-8-12-77-11-6-5-10-69/h19,22-24,26-31,35-37,41,43-54,62,65-67,77,81,91-94,98-104H,5-18,20-21,69-71,73H2,1-4H3,(H2,72,95)(H2,75,105)(H2,76,110)(H,78,82)(H,79,96)(H,80,106)(H,83,109)(H,86,97)(H,88,107)(H,90,108)(H2,74,87,89)/t26-,27+,28-,29+,30+,31-,35-,36-,37-,41-,43+,44-,45+,46-,47-,48+,49-,50-,51+,52+,53+,54+,62-,65+,66+,67-/m1/s1

> <INCHI_KEY>
VUPBDWQPEOWRQP-WDISCNIGSA-N

> <FORMULA>
C68H110N22O27S2

> <MOLECULAR_WEIGHT>
1731.88

> <EXACT_MASS>
1730.735218718

> <JCHEM_ACCEPTOR_COUNT>
38

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
175.78483883659595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
28

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3S,4S,5R,6R)-2-[(1R,2R)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3R)-4-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-[4-(4-{[(4S)-4-amino-5-({3-[(4-aminobutyl)amino]propyl}carbamoyl)pentyl]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>
-1.55

> <JCHEM_LOGP>
-14.125969143378708

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.15476600751983

> <JCHEM_PKA_STRONGEST_BASIC>
10.55509701687008

> <JCHEM_POLAR_SURFACE_AREA>
825.4100000000001

> <JCHEM_REFRACTIVITY>
418.81389999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3S,4S,5R,6R)-2-[(1R,2R)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3R)-4-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-[4-(4-{[(4S)-4-amino-5-({3-[(4-aminobutyl)amino]propyl}carbamoyl)pentyl]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      -2.126   9.213   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.446  10.719   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.910  11.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.055  10.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.735   8.658   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.270   8.183   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.950   6.676   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -5.879   7.628   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.520  10.641   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.231  12.702   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.086  13.732   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.622  13.256   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.301  11.750   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.477  14.287   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      -0.638  15.818   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0       0.769  16.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.799  15.300   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.029  13.966   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.331  15.461   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       4.101  16.795   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       5.607  16.475   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.768  14.943   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.361  14.317   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.102  14.173   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.102  12.633   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       8.435  14.943   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.769  14.173   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.103  14.943   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.436  14.173   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.770  14.943   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.104  14.173   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.438  14.943   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.438  16.483   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      17.771  14.173   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      19.105  14.943   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.439  14.173   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.772  14.943   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      23.106  14.173   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      24.440  14.943   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.773  14.173   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.107  14.943   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.441  14.173   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      29.774  14.943   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      13.770  16.483   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -3.406  15.238   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.871  15.714   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.015  14.684   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.191  17.221   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -6.656  17.697   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.976  19.203   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.832  20.233   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.441  19.679   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.761  21.185   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.616  22.216   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.225  21.661   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0     -10.546  23.167   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0     -12.010  23.643   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -13.155  22.613   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -12.330  25.150   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0     -13.795  25.626   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0     -14.940  24.595   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -14.619  23.089   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -16.404  25.071   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0     -17.549  24.040   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0     -19.013  24.516   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0     -19.333  26.023   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0     -18.189  27.053   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -16.724  26.577   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -15.580  27.608   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0     -18.509  28.560   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0     -20.158  23.486   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -21.622  23.962   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -22.767  22.931   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -22.447  21.425   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0     -24.231  23.407   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0     -19.837  21.980   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0     -20.982  20.949   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -20.662  19.443   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0     -19.197  18.967   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0     -21.806  18.412   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -21.486  16.906   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0     -23.271  18.888   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0     -11.186  26.180   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -11.506  27.686   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0     -12.913  28.313   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0     -12.752  29.844   0.000  0.00  0.00           C+0
HETATM   87  N   UNK     0     -11.246  30.165   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0     -10.476  28.831   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -9.721  25.704   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -8.577  26.735   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -7.112  26.259   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -5.968  27.289   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -6.288  28.796   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -7.753  29.271   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      -8.897  28.241   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      -8.073  30.778   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      -9.537  31.254   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -5.144  29.826   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -4.503  26.813   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -6.792  24.752   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      -5.327  24.277   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      -4.183  25.307   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      -2.718  24.831   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -2.398  23.325   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -3.543  22.294   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -5.007  22.770   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      -6.152  21.740   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -3.222  20.788   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      -1.758  20.312   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      -1.438  18.806   0.000  0.00  0.00           O+0
HETATM  111  N   UNK     0      -0.613  21.343   0.000  0.00  0.00           N+0
HETATM  112  O   UNK     0      -0.934  22.849   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      -1.574  25.862   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      -0.109  25.386   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0     -11.370  20.631   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -4.047  18.251   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      -2.582  17.775   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0      -4.367  19.757   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      -0.661   8.737   0.000  0.00  0.00           C+0
CONECT    1    2    6  119                                                  
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   45                                                  
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   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   30                                                            
CONECT   45   11   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  116                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56  115                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   83                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   65   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   71   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   59   84   89                                                  
CONECT   84   83   85   88                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   84                                                       
CONECT   89   83   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92  100                                                  
CONECT   92   91   93   99                                                  
CONECT   93   92   94   98                                                  
CONECT   94   93   95   96                                                  
CONECT   95   94   90                                                       
CONECT   96   94   97                                                       
CONECT   97   96                                                            
CONECT   98   93                                                            
CONECT   99   92                                                            
CONECT  100   91  101                                                       
CONECT  101  100  102  106                                                  
CONECT  102  101  103                                                       
CONECT  103  102  104  113                                                  
CONECT  104  103  105  112                                                  
CONECT  105  104  106  108                                                  
CONECT  106  105  101  107                                                  
CONECT  107  106                                                            
CONECT  108  105  109                                                       
CONECT  109  108  110  111                                                  
CONECT  110  109                                                            
CONECT  111  109                                                            
CONECT  112  104                                                            
CONECT  113  103  114                                                       
CONECT  114  113                                                            
CONECT  115   55                                                            
CONECT  116   48  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116                                                            
CONECT  119    1                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  250    0
END

View in JSmol

Synonyms

Value

Source

(3S)-3-Amino-6-{[(2-{2-[(1S,2R)-2-{[(2S,3S)-2-{[(3R,4R)-4-{[(2R,3R)-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-{[(2S,3S,4S,5R,6R)-3-{[(2S,3R,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-{[(2S,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxyethyl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-{3-[(4-aminobutyl)amino]propyl}hexanimidate

Generator

Chemical Formula

C₆₈H₁₁₀N₂₂O₂₇S₂

Average Mass

1731.8800 Da

Monoisotopic Mass

1730.73522 Da

IUPAC Name

(2S,3R,4S,5R,6R)-2-{[(2S,3S,4S,5R,6R)-2-[(1R,2R)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3R)-4-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-[4-(4-{[(4S)-4-amino-5-({3-[(4-aminobutyl)amino]propyl}carbamoyl)pentyl]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,3R,4S,5R,6R)-2-{[(2S,3S,4S,5R,6R)-2-[(1R,2R)-2-({6-amino-2-[(1R)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-2-{[(2R,3R)-4-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S,3R,4R,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-[4-(4-{[(4S)-4-amino-5-({3-[(4-aminobutyl)amino]propyl}carbamoyl)pentyl]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)NCCC[C@H](N)CC(=O)NCCCNCCCCN

InChI Identifier

InChI=1S/C68H110N22O27S2/c1-25-42(87-57(89-55(25)74)31(16-38(72)95)81-18-30(71)56(75)105)59(107)88-44(52(32-19-78-24-82-32)114-67-54(48(101)45(98)36(20-91)113-67)115-66-50(103)53(116-68(76)110)46(99)37(21-92)112-66)61(109)83-26(2)35(94)17-40(97)86-43(27(3)93)60(108)90-62(117-65-49(102)47(100)41(73)28(4)111-65)51(104)64-85-34(23-119-64)63-84-33(22-118-63)58(106)80-13-7-9-29(70)15-39(96)79-14-8-12-77-11-6-5-10-69/h19,22-24,26-31,35-37,41,43-54,62,65-67,77,81,91-94,98-104H,5-18,20-21,69-71,73H2,1-4H3,(H2,72,95)(H2,75,105)(H2,76,110)(H,78,82)(H,79,96)(H,80,106)(H,83,109)(H,86,97)(H,88,107)(H,90,108)(H2,74,87,89)/t26-,27+,28-,29+,30+,31-,35-,36-,37-,41-,43+,44-,45+,46-,47-,48+,49-,50-,51+,52+,53+,54+,62-,65+,66+,67-/m1/s1

InChI Key

VUPBDWQPEOWRQP-WDISCNIGSA-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	-1.6	ALOGPS
logP	-14	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	10.56	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	38	ChemAxon
Hydrogen Donor Count	28	ChemAxon
Polar Surface Area	825.41 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	418.81 m³·mol⁻¹	ChemAxon
Polarizability	175.78 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

163017333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic BU 2231A (NP0062060)

MOL for NP0062060 (Antibiotic BU 2231A)

3D MOL for NP0062060 (Antibiotic BU 2231A)

3D SDF for NP0062060 (Antibiotic BU 2231A)

3D-SDF for NP0062060 (Antibiotic BU 2231A)

PDB for NP0062060 (Antibiotic BU 2231A)

3D PDB for NP0062060 (Antibiotic BU 2231A)

SMILES for NP0062060 (Antibiotic BU 2231A)

INCHI for NP0062060 (Antibiotic BU 2231A)

Structure for NP0062060 (Antibiotic BU 2231A)

3D Structure for NP0062060 (Antibiotic BU 2231A)