NP-MRD: Showing NP-Card for Streptothricin B (NP0061423)

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Record Information

Version

2.0

Created at

2022-04-28 06:13:08 UTC

Updated at

2022-04-28 06:13:08 UTC

NP-MRD ID

NP0061423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Streptothricin B

Description

(3S)-N-[(4S)-5-{[(2R,3R,4R,5R,6S)-2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-aminopentyl]-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}hexanimidic acid belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Streptothricin B is found in Streptomyces fradiae No.9 and Streptomyces vinaceusdrappus SANK 62394. Based on a literature review very few articles have been published on (3S)-N-[(4S)-5-{[(2R,3R,4R,5R,6S)-2-{[(3aS,7R,7aS)-4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-aminopentyl]-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}hexanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208132D          

 71 73  0  0  1  0            999 V2000
    2.5315    9.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    9.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    8.7331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3565    8.0187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5315    8.0187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1190    8.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    8.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    7.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    6.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    7.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    5.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    5.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2295    4.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9440    4.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    4.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8019    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    4.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887    4.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8032    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5176    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2321    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9466    4.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6610    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6610    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3755    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0900    4.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8045    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5189    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2334    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    4.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623    3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3768    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0913    4.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8058    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5202    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2347    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9492    4.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6636    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6636    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3781    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0926    4.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8070    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5215    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2360    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9505    4.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0926    5.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0913    3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0900    5.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887    3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    5.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    4.2741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8006    4.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8006    5.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5150    5.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    3.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    8.7331    0.0000 O   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  2  0  0  0  0
  5  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 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  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  1  0  0  0
 42 56  1  6  0  0  0
 34 57  1  1  0  0  0
 26 58  1  6  0  0  0
 18 59  1  1  0  0  0
 13 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 12 63  1  0  0  0  0
 62 64  1  6  0  0  0
 64 65  1  0  0  0  0
 61 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 60 70  1  1  0  0  0
  3 71  1  1  0  0  0
M  END

     RDKit          3D

153155  0  0  0  0  0  0  0  0999 V2000
   -4.2329    2.8799    7.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    1.7189    6.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    2.0086    4.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    0.8959    4.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    0.5360    4.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4953    1.6550    3.6301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -0.7504    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -0.7668    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.3046    1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.9806    1.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -2.0875   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -3.5471   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -3.9362   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -3.5115   -3.0830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3430   -4.0385   -4.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -3.8086   -2.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -3.5603   -4.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -3.4571   -5.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -3.4404   -4.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -3.2796   -5.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -4.5647   -6.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -5.7293   -6.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -6.1765   -4.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9633   -7.3482   -4.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -6.7672   -4.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -6.9885   -2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -7.1356   -2.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -7.0139   -1.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -7.1530   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -6.9658    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -6.9388    2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -5.8608    2.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4829   -5.7413    3.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -4.6037    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -3.4980    1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -3.4828    2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -2.4893    0.7695 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.3956    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.3493    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    0.6946    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    1.8095    2.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1561    1.2989    3.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    2.7754    2.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    3.5382    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    3.1251    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    4.7267    1.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    5.4809    0.1366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2963    6.1133    0.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1521    6.1891   -0.8229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    5.0494   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    4.8872   -2.8026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    3.6658   -3.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0097    3.6824   -4.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199    4.2483   -5.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    2.9755   -4.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    1.8649   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    2.0524   -2.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4043    1.2820   -2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    3.4788   -2.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3665    3.9244   -0.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    7.3316    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    8.2456    0.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2975    8.8454    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    9.5035    2.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    7.8566   -0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3102    8.2422   -1.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    9.2172   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    9.5749   -3.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    9.7766   -1.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    6.4415   -0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5605    6.0716   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    3.7388    6.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    2.7358    8.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    1.6780    6.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    0.8014    6.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041    2.2139    4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    2.9583    4.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    1.1877    2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208132D          

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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  1  0  0  0
 42 56  1  6  0  0  0
 34 57  1  1  0  0  0
 26 58  1  6  0  0  0
 18 59  1  1  0  0  0
 13 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 12 63  1  0  0  0  0
 62 64  1  6  0  0  0
 64 65  1  0  0  0  0
 61 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 60 70  1  1  0  0  0
  3 71  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@@H](O)[C@@H](OC(N)=O)[C@H](CO)O[C@H]1NC1=N[C@H]2[C@H](N1)[C@H](O)CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H82N16O12/c44-11-1-6-23(45)16-30(62)51-12-2-7-24(46)17-31(63)52-13-3-8-25(47)18-32(64)53-14-4-9-26(48)19-33(65)54-15-5-10-27(49)20-34(66)56-37-38(67)39(71-42(50)69)29(22-60)70-41(37)59-43-57-35-28(61)21-55-40(68)36(35)58-43/h23-29,35-39,41,60-61,67H,1-22,44-49H2,(H2,50,69)(H,51,62)(H,52,63)(H,53,64)(H,54,65)(H,55,68)(H,56,66)(H2,57,58,59)/t23-,24-,25-,26-,27-,28+,29-,35+,36-,37+,38+,39-,41+/m0/s1

> <INCHI_KEY>
SFBVRPSSMVXTDR-PJMJCBGQSA-N

> <FORMULA>
C43H82N16O12

> <MOLECULAR_WEIGHT>
1015.229

> <EXACT_MASS>
1014.629812144

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
110.5181018566393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-9.818977091333334

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
7

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.502479548344223

> <JCHEM_PKA_STRONGEST_BASIC>
10.371465418746508

> <JCHEM_POLAR_SURFACE_AREA>
489.38

> <JCHEM_REFRACTIVITY>
254.44560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6R)-6-{[(3aS,7R,7aS)-7-hydroxy-4-oxo-1H,3aH,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3S)-3-amino-6-[(3S)-3-amino-6-[(3S)-3-amino-6-[(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido]hexanamido]hexanamido]hexanamido]-4-hydroxy-2-(hydroxymethyl)oxan-3-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  N   UNK     0       4.725  17.636   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.265  17.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.035  16.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.265  14.968   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.725  14.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.955  16.302   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.415  16.302   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.250  13.504   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.495  12.598   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.741  13.504   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       5.495  11.058   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.162  10.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.162   8.748   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.495   7.978   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.829   8.748   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.829  10.288   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.163   7.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.496   8.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.830   7.978   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.164   8.748   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.498   7.978   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.831   8.748   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      16.165   7.978   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.165   6.438   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.499   8.748   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.832   7.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.166   8.748   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.500   7.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.833   8.748   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      24.167   7.978   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      25.501   8.748   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      25.501  10.288   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.834   7.978   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.168   8.748   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.502   7.978   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.835   8.748   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.169   7.978   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      33.503   8.748   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      34.836   7.978   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      34.836   6.438   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      36.170   8.748   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.504   7.978   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.837   8.748   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.171   7.978   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.505   8.748   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      42.838   7.978   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      44.172   8.748   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      44.172  10.288   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      45.506   7.978   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.839   8.748   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      48.173   7.978   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      49.507   8.748   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      50.841   7.978   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      52.174   8.748   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      46.839  10.288   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      37.504   6.438   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      28.168  10.288   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      18.832   6.438   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       9.496  10.288   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       2.828   7.978   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.494   8.748   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.494  10.288   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.828  11.058   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.161  11.058   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.161  12.598   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.161   7.978   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.161   6.438   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       1.494   5.668   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      -1.173   5.668   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0       2.828   6.438   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.575  16.302   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   71                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   63                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   59                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   58                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   57                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   56                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   42                                                            
CONECT   57   34                                                            
CONECT   58   26                                                            
CONECT   59   18                                                            
CONECT   60   13   61   70                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   12                                                       
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   61   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   60                                                            
CONECT   71    3                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

View in JSmol

Synonyms

Value	Source
(3S)-N-[(4S)-5-{[(2R,3R,4R,5R,6S)-2-{[(3as,7R,7as)-4,7-dihydroxy-3H,3ah,6H,7H,7ah-imidazo[4,5-c]pyridin-2-yl]amino}-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}-4-aminopentyl]-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}hexanimidate	Generator

Chemical Formula

C₄₃H₈₂N₁₆O₁₂

Average Mass

1015.2290 Da

Monoisotopic Mass

1014.62981 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@@H](O)[C@@H](OC(N)=O)[C@H](CO)O[C@H]1NC1=N[C@H]2[C@H](N1)[C@H](O)CNC2=O

InChI Identifier

InChI=1S/C43H82N16O12/c44-11-1-6-23(45)16-30(62)51-12-2-7-24(46)17-31(63)52-13-3-8-25(47)18-32(64)53-14-4-9-26(48)19-33(65)54-15-5-10-27(49)20-34(66)56-37-38(67)39(71-42(50)69)29(22-60)70-41(37)59-43-57-35-28(61)21-55-40(68)36(35)58-43/h23-29,35-39,41,60-61,67H,1-22,44-49H2,(H2,50,69)(H,51,62)(H,52,63)(H,53,64)(H,54,65)(H,55,68)(H,56,66)(H2,57,58,59)/t23-,24-,25-,26-,27-,28+,29-,35+,36-,37+,38+,39-,41+/m0/s1

InChI Key

SFBVRPSSMVXTDR-PJMJCBGQSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces fradiae No.9	Bacteria	KNApSAcK
Streptomyces vinaceusdrappus SANK 62394	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
Imidazopyridine
Tetrahydropyridine
Oxane
Monosaccharide
Cyclic carboximidic acid
2-imidazoline
Secondary alcohol
Guanidine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Imine
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-1.9	ALOGPS
logP	-9.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	7	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	489.38 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	254.45 m³·mol⁻¹	ChemAxon
Polarizability	110.52 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

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

163013912

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Streptothricin B (NP0061423)

MOL for NP0061423 (Streptothricin B)

3D MOL for NP0061423 (Streptothricin B)

3D SDF for NP0061423 (Streptothricin B)

3D-SDF for NP0061423 (Streptothricin B)

PDB for NP0061423 (Streptothricin B)

3D PDB for NP0061423 (Streptothricin B)

SMILES for NP0061423 (Streptothricin B)

INCHI for NP0061423 (Streptothricin B)

Structure for NP0061423 (Streptothricin B)

3D Structure for NP0061423 (Streptothricin B)