NP-MRD: Showing NP-Card for 4'-deoxybutirosin B (NP0021357)

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Record Information

Version

2.0

Created at

2021-01-06 06:36:57 UTC

Updated at

2021-07-15 17:36:08 UTC

NP-MRD ID

NP0021357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-deoxybutirosin B

Provided By

NPAtlas

Description

4'-deoxybutirosin B is found in Bacillus. Based on a literature review very few articles have been published on (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy}-2-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

 78 80  0  0  0  0            999 V2000
    7.3155   -1.1482   -0.7121 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.1373   -1.9683   -0.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2972   -2.1521   -1.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0887   -3.0032   -1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3596   -3.1277   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.3854   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2250    0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -1.9463   -0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.3346    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1395   -2.2193    0.4743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2159   -1.8690   -0.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7504   -1.8605   -1.8523 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7656   -0.5117   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6934   -0.6264    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.3256    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8714   -1.3832    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589   -1.1491   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2392   -1.7372    0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5192   -1.1574    1.7293 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1732    0.2909   -0.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8020    1.2516    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8497    1.5872    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.8248    1.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8863    0.3703    2.7094 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7045    0.4840    0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0122    1.6654   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0684   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6408    0.8913    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.5654   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1736    2.9319   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    3.3332    0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    4.8034    0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0457    5.1107    1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    2.5389    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812    3.2754    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.4581   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5601    1.7041   -1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -1.5301   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -1.2171    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.4166    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -2.9059    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.1476   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -2.6532   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.0189   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.2025   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -2.0669   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.3113    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.2808    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -2.1918    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.6015   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3321   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.8138   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.1832   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.0469   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -1.7003   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -2.8492    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -1.5847   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -1.6194    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4850   -0.8034    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2787    0.4157   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    0.5192   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    2.2180    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    2.2586    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.6543    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.3220    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    1.1381    3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.6230    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    1.7358   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.1209   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.3486   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    3.2192    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.9839   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    5.4630    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    6.0094    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    2.1080    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    3.3740   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.4949    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    2.0900   -2.2041 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  2  0  0  0  0
  6  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27  9  1  0  0  0  0
 36 29  1  0  0  0  0
 23 15  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  1  0  0  0
  5 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  1  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  6  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  6  0  0  0
 15 54  1  6  0  0  0
 17 55  1  6  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  6  0  0  0
 22 63  1  0  0  0  0
 23 64  1  1  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 29 70  1  6  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  1  0  0  0
 35 76  1  0  0  0  0
 36 77  1  1  0  0  0
 37 78  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    7.3155   -1.1482   -0.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -1.9683   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -2.1521   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -3.0032   -1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3596   -3.1277   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.3854   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2250    0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -1.9463   -0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.3346    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1395   -2.2193    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -1.8690   -0.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7504   -1.8605   -1.8523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -0.5117   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6934   -0.6264    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.3256    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8714   -1.3832    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589   -1.1491   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2392   -1.7372    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5192   -1.1574    1.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    0.2909   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020    1.2516    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8497    1.5872    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.8248    1.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8863    0.3703    2.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    0.4840    0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0122    1.6654   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0684   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6408    0.8913    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.5654   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1736    2.9319   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    3.3332    0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    4.8034    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    5.1107    1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    2.5389    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812    3.2754    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.4581   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5601    1.7041   -1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -1.5301   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -1.2171    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.4166    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -2.9059    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.1476   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -2.6532   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.0189   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.2025   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -2.0669   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.3113    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.2808    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -2.1918    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.6015   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3321   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.8138   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.1832   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.0469   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -1.7003   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -2.8492    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -1.5847   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -1.6194    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4850   -0.8034    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2787    0.4157   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    0.5192   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    2.2180    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    2.2586    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.6543    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.3220    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    1.1381    3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.6230    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    1.7358   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.1209   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.3486   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    3.2192    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.9839   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    5.4630    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    6.0094    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    2.1080    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    3.3740   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.4949    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    2.0900   -2.2041 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 27  9  1  0
 36 29  1  0
 23 15  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  1
  5 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 12 52  1  0
 13 53  1  6
 15 54  1  6
 17 55  1  6
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 27 69  1  6
 29 70  1  6
 31 71  1  1
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 36 77  1  1
 37 78  1  0
M  END


  Mrv1652307042107593D          

 78 80  0  0  0  0            999 V2000
    7.3155   -1.1482   -0.7121 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.1373   -1.9683   -0.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2972   -2.1521   -1.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0887   -3.0032   -1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3596   -3.1277   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.3854   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2250    0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -1.9463   -0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.3346    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1395   -2.2193    0.4743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2159   -1.8690   -0.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7504   -1.8605   -1.8523 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7656   -0.5117   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6934   -0.6264    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.3256    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8714   -1.3832    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589   -1.1491   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2392   -1.7372    0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5192   -1.1574    1.7293 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1732    0.2909   -0.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8020    1.2516    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8497    1.5872    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.8248    1.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8863    0.3703    2.7094 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7045    0.4840    0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0122    1.6654   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0684   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6408    0.8913    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.5654   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1736    2.9319   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    3.3332    0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    4.8034    0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0457    5.1107    1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    2.5389    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812    3.2754    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.4581   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5601    1.7041   -1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -1.5301   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -1.2171    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.4166    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -2.9059    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.1476   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -2.6532   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.0189   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.2025   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -2.0669   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.3113    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.2808    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -2.1918    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.6015   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3321   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.8138   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.1832   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.0469   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -1.7003   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -2.8492    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -1.5847   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -1.6194    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4850   -0.8034    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2787    0.4157   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    0.5192   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    2.2180    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    2.2586    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.6543    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.3220    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    1.1381    3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.6230    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    1.7358   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.1209   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.3486   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    3.2192    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.9839   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    5.4630    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    6.0094    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    2.1080    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    3.3740   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.4949    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    2.0900   -2.2041 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  2  0  0  0  0
  6  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27  9  1  0  0  0  0
 36 29  1  0  0  0  0
 23 15  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  1  0  0  0
  5 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  1  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  6  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  6  0  0  0
 15 54  1  6  0  0  0
 17 55  1  6  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  6  0  0  0
 22 63  1  0  0  0  0
 23 64  1  1  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 29 70  1  6  0  0  0
 31 71  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  1  0  0  0
 35 76  1  0  0  0  0
 36 77  1  1  0  0  0
 37 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]3([H])N([H])[H])[C@@]([H])(N([H])[H])C([H])([H])[C@@]2([H])N([H])C(=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N5O11/c22-2-1-10(28)19(33)26-9-4-8(24)17(36-20-13(25)11(29)3-7(5-23)34-20)16(32)18(9)37-21-15(31)14(30)12(6-27)35-21/h7-18,20-21,27-32H,1-6,22-25H2,(H,26,33)/t7-,8+,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,20-,21-/m1/s1

> <INCHI_KEY>
QFLJXVOAZAHLEX-LXYUSJPUSA-N

> <FORMULA>
C21H41N5O11

> <MOLECULAR_WEIGHT>
539.583

> <EXACT_MASS>
539.28025716

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.108635770267746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy}-2-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-7.263753051000002

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.894916714395151

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.170678747109921

> <JCHEM_PKA_STRONGEST_BASIC>
9.830903110405842

> <JCHEM_POLAR_SURFACE_AREA>
291.47999999999996

> <JCHEM_REFRACTIVITY>
122.78140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy}-2-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    7.3155   -1.1482   -0.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -1.9683   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -2.1521   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -3.0032   -1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3596   -3.1277   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.3854   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2250    0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -1.9463   -0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.3346    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1395   -2.2193    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -1.8690   -0.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7504   -1.8605   -1.8523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -0.5117   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6934   -0.6264    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.3256    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8714   -1.3832    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589   -1.1491   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2392   -1.7372    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5192   -1.1574    1.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    0.2909   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020    1.2516    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8497    1.5872    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.8248    1.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8863    0.3703    2.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    0.4840    0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0122    1.6654   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0684   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6408    0.8913    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.5654   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1736    2.9319   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    3.3332    0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    4.8034    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    5.1107    1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    2.5389    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812    3.2754    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.4581   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5601    1.7041   -1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -1.5301   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -1.2171    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.4166    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -2.9059    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.1476   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -2.6532   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.0189   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.2025   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -2.0669   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.3113    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.2808    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -2.1918    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.6015   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3321   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.8138   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.1832   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.0469   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -1.7003   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -2.8492    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -1.5847   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -1.6194    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4850   -0.8034    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2787    0.4157   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    0.5192   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    2.2180    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    2.2586    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.6543    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.3220    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    1.1381    3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.6230    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    1.7358   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.1209   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.3486   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    3.2192    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.9839   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    5.4630    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    6.0094    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    2.1080    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    3.3740   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.4949    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    2.0900   -2.2041 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 27  9  1  0
 36 29  1  0
 23 15  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  1
  5 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 12 52  1  0
 13 53  1  6
 15 54  1  6
 17 55  1  6
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 27 69  1  6
 29 70  1  6
 31 71  1  1
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 36 77  1  1
 37 78  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  N   UNK     0       7.316  -1.148  -0.712  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.137  -1.968  -0.392  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.297  -2.152  -1.607  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.089  -3.003  -1.348  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.360  -3.128  -2.559  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.216  -2.385  -0.326  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.557  -2.225   0.869  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.929  -1.946  -0.693  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.033  -1.335   0.265  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.140  -2.219   0.474  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.216  -1.869  -0.492  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.750  -1.861  -1.852  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.766  -0.512  -0.105  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.693  -0.626   0.932  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.977  -0.326   0.572  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.871  -1.383   0.686  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.959  -1.149  -0.134  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.239  -1.737   0.456  0.00  0.00           C+0
HETATM   19  N   UNK     0      -7.519  -1.157   1.729  0.00  0.00           N+0
HETATM   20  C   UNK     0      -6.173   0.291  -0.468  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.802   1.252   0.599  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.850   1.587   1.449  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.567   0.825   1.363  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.886   0.370   2.709  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.705   0.484   0.233  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.012   1.665  -0.444  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.677   0.068  -0.174  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.641   0.891   0.345  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.409   1.565  -0.557  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.174   2.932  -0.396  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.917   3.333   0.709  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.305   4.803   0.596  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.046   5.111   1.746  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.183   2.539   0.703  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.281   3.275   0.257  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.885   1.458  -0.315  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.560   1.704  -1.497  0.00  0.00           O+0
HETATM   38  H   UNK     0       7.819  -1.530  -1.532  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.951  -1.217   0.109  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.608  -1.417   0.409  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.513  -2.906   0.033  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.937  -1.148  -1.978  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.872  -2.653  -2.417  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.376  -4.019  -1.032  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.274  -2.203  -2.934  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.609  -2.067  -1.698  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.590  -1.311   1.248  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.186  -3.281   0.291  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.551  -2.192   1.503  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.048  -2.602  -0.412  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.426  -1.332  -2.454  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.688  -2.814  -2.270  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.374  -0.183  -1.001  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.976  -0.047  -0.522  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.782  -1.700  -1.081  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.119  -2.849   0.563  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.098  -1.585  -0.208  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.103  -1.619   2.541  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.485  -0.803   1.852  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.279   0.416  -0.663  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.698   0.519  -1.456  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.514   2.218   0.088  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.510   2.259   2.086  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.841   1.654   1.488  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.202  -0.322   3.071  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.061   1.138   3.366  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.699   0.623   1.336  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.953   1.736  -0.693  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.724   0.121  -1.281  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.138   1.349  -1.627  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.376   3.219   1.663  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.940   4.984  -0.294  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.412   5.463   0.620  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.430   6.009   1.724  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.420   2.108   1.712  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.179   3.374  -0.719  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.179   0.495   0.153  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.990   2.090  -2.204  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   42   43                                             
CONECT    4    3    5    6   44                                             
CONECT    5    4   45                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   46                                                  
CONECT    9    8   10   27   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   13   50                                             
CONECT   12   11   51   52                                                  
CONECT   13   11   14   25   53                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   23   54                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   20   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   58   59                                                  
CONECT   20   17   21   60   61                                             
CONECT   21   20   22   23   62                                             
CONECT   22   21   63                                                       
CONECT   23   21   24   15   64                                             
CONECT   24   23   65   66                                                  
CONECT   25   13   26   27   67                                             
CONECT   26   25   68                                                       
CONECT   27   25   28    9   69                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   36   70                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   34   71                                             
CONECT   32   31   33   72   73                                             
CONECT   33   32   74                                                       
CONECT   34   31   35   36   75                                             
CONECT   35   34   76                                                       
CONECT   36   34   37   29   77                                             
CONECT   37   36   78                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
    7.3155   -1.1482   -0.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -1.9683   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -2.1521   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -3.0032   -1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3596   -3.1277   -2.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -2.3854   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2250    0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -1.9463   -0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.3346    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1395   -2.2193    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -1.8690   -0.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7504   -1.8605   -1.8523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -0.5117   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6934   -0.6264    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.3256    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8714   -1.3832    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589   -1.1491   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2392   -1.7372    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5192   -1.1574    1.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732    0.2909   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020    1.2516    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8497    1.5872    1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.8248    1.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8863    0.3703    2.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    0.4840    0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0122    1.6654   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.0684   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6408    0.8913    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.5654   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1736    2.9319   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    3.3332    0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    4.8034    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    5.1107    1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    2.5389    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2812    3.2754    0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.4581   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5601    1.7041   -1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -1.5301   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -1.2171    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.4166    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -2.9059    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -1.1476   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -2.6532   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -4.0189   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.2025   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -2.0669   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.3113    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -3.2808    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -2.1918    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.6015   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3321   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.8138   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.1832   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -0.0469   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -1.7003   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -2.8492    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -1.5847   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -1.6194    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4850   -0.8034    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2787    0.4157   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    0.5192   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    2.2180    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    2.2586    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.6543    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.3220    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    1.1381    3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.6230    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    1.7358   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.1209   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.3486   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    3.2192    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.9839   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    5.4630    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    6.0094    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    2.1080    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    3.3740   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.4949    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    2.0900   -2.2041 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  2  0
  6  8  1  0
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 37 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-4-Amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy}-2-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanimidate	Generator

Chemical Formula

C₂₁H₄₁N₅O₁₁

Average Mass

539.5830 Da

Monoisotopic Mass

539.28026 Da

IUPAC Name

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy}-2-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@@H](CN)C[C@@H](O)[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H41N5O11/c22-2-1-10(28)19(33)26-9-4-8(24)17(36-20-13(25)11(29)3-7(5-23)34-20)16(32)18(9)37-21-15(31)14(30)12(6-27)35-21/h7-18,20-21,27-32H,1-6,22-25H2,(H,26,33)/t7-,8+,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,20-,21-/m1/s1

InChI Key

QFLJXVOAZAHLEX-LXYUSJPUSA-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
Bacillus	NPAtlas	4211790

Species Where Detected

Species Name	Source	Reference
Bacillus circulans No. C308-B4	KNApSAcK Database	22123792

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	-3.1	ALOGPS
logP	-7.3	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	291.48 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	122.78 m³·mol⁻¹	ChemAxon
Polarizability	54.11 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

NPA021441

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4'-deoxybutirosin B (NP0021357)

MOL for NP0021357 (4'-deoxybutirosin B)

3D MOL for NP0021357 (4'-deoxybutirosin B)

3D SDF for NP0021357 (4'-deoxybutirosin B)

3D-SDF for NP0021357 (4'-deoxybutirosin B)

PDB for NP0021357 (4'-deoxybutirosin B)

3D PDB for NP0021357 (4'-deoxybutirosin B)

SMILES for NP0021357 (4'-deoxybutirosin B)

INCHI for NP0021357 (4'-deoxybutirosin B)

Structure for NP0021357 (4'-deoxybutirosin B)

3D Structure for NP0021357 (4'-deoxybutirosin B)