NP-MRD: Showing NP-Card for (2R,3S,4R)-Nβ-acetylstreptothricin D (NP0010961)

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Record Information

Version

2.0

Created at

2021-01-05 20:45:06 UTC

Updated at

2021-07-15 17:07:34 UTC

NP-MRD ID

NP0010961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2R,3S,4R)-Nβ-acetylstreptothricin D

Provided By

NPAtlas

Description

(3R)-N-[(2R,3R,4S,5R,6R)-2-{[(3aR,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]-6-{[(3R)-3-amino-6-{[(3R)-3,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}-3-[(1-hydroxyethylidene)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). (2R,3S,4R)-Nβ-acetylstreptothricin D is found in Streptomyces nojiriensis C-13 and Streptomyces sp. I08A 1776. Based on a literature review very few articles have been published on (3R)-N-[(2R,3R,4S,5R,6R)-2-{[(3aR,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]-6-{[(3R)-3-amino-6-{[(3R)-3,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}-3-[(1-hydroxyethylidene)amino]hexanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

116118  0  0  0  0            999 V2000
   -3.7518   -6.2642    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -4.8693    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -3.9600    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -4.6614   -0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -3.4773   -0.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3098   -3.4595   -1.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3905   -3.6847    0.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8875   -3.6441    0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3095   -2.3331   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -2.1059   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -3.0772   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.7551   -0.7793 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7114   -0.6435   -0.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2690   -1.5844   -1.7632 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.3366   -0.9060    0.5378 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9380   -0.0157    1.6331 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2385    1.4336    1.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5908    1.8553    1.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    1.7368    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    1.1835   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    2.2897    0.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8461    2.0678   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9224    0.6447   -0.6123 N   0  0  1  0  0  0  0  0  0  0  0  0
   12.2752    2.5765   -0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0527    2.2945   -1.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5010    2.7397   -1.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1162    2.0125   -0.0946 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3307   -2.1576   -0.4108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7431   -1.9081   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -2.8232   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.6382   -0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -0.4737   -0.8015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8433   -0.2952   -2.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2514    0.9129   -2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3113   -0.2770   -2.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7282   -1.6548   -2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1580   -2.3733   -3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5621   -3.7461   -3.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1985   -1.8198   -4.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600    0.4506   -1.6891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3557   -0.4226   -1.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3028    0.3474   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6425    0.9920   -0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202    0.7824   -0.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9750    0.9500    1.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    2.1050    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    3.0247    2.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    4.0589    2.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5019    5.1479    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.9699    1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7926    5.2973    1.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9722    4.9701    2.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6299    4.3190    3.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7033    3.6249    4.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4709    3.3556    3.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6640    2.4044    2.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678   -6.3052    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -6.4353    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -7.0016    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -5.5704   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -3.4977   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -2.4604   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -4.2138   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -2.8929    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -4.7140    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.8323    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -4.4371   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.5999   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.0491   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.5722   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    0.3736   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -1.6833   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -2.4743   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -1.9994    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365   -0.9394    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.3952    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -0.0871    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    1.8237    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    1.9716    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083    2.3822    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536    3.3357    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615    1.6135    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551    2.6561   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    0.1009    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    0.4380   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    3.6737    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7115    2.0871    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6424    2.8996   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9752    1.2437   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0125    2.5773   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882    3.8295   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8796    1.0046   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0516    2.4797    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -1.3692   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -1.9914    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    0.1021   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759   -1.4232   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057   -1.1091   -2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910    0.9241   -3.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4312    0.0425   -3.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9528   -4.2843   -4.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779   -4.2338   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6697    1.2834   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9913   -1.2717   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7801   -0.8494   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2173    0.2878   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    1.6218   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    0.2119    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    4.3939    3.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9555    5.6557    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6247    4.2598    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6127    5.8722    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3240    5.0872    4.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0284    2.9479    3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3591    2.8740    4.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5601    2.0228    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 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
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 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  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 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
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 44 32  1  0  0  0  0
 56 46  1  0  0  0  0
 55 48  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  6  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 13 71  1  6  0  0  0
 14 72  1  0  0  0  0
 14 73  1  0  0  0  0
 15 74  1  0  0  0  0
 15 75  1  0  0  0  0
 16 76  1  0  0  0  0
 16 77  1  0  0  0  0
 17 78  1  0  0  0  0
 17 79  1  0  0  0  0
 18 80  1  0  0  0  0
 21 81  1  0  0  0  0
 21 82  1  0  0  0  0
 22 83  1  6  0  0  0
 23 84  1  0  0  0  0
 23 85  1  0  0  0  0
 24 86  1  0  0  0  0
 24 87  1  0  0  0  0
 25 88  1  0  0  0  0
 25 89  1  0  0  0  0
 26 90  1  0  0  0  0
 26 91  1  0  0  0  0
 27 92  1  0  0  0  0
 27 93  1  0  0  0  0
 28 94  1  0  0  0  0
 28 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 97  1  1  0  0  0
 33 98  1  6  0  0  0
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 35100  1  6  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 40103  1  6  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42106  1  0  0  0  0
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 48109  1  1  0  0  0
 51110  1  0  0  0  0
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 52112  1  0  0  0  0
 53113  1  1  0  0  0
 54114  1  0  0  0  0
 55115  1  1  0  0  0
 56116  1  0  0  0  0
M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   -3.7518   -6.2642    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -4.8693    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -3.9600    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -4.6614   -0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -3.4773   -0.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3098   -3.4595   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -3.6847    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -3.6441    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -2.3331   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -2.1059   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -3.0772   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.7551   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.6435   -0.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2690   -1.5844   -1.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -0.9060    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121353D          

116118  0  0  0  0            999 V2000
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    0.0859   -2.8929    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -4.7140    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.8323    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -4.4371   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.5999   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.0491   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.5722   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    0.3736   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -1.6833   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -2.4743   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -1.9994    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365   -0.9394    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.3952    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -0.0871    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    1.8237    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    1.9716    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083    2.3822    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536    3.3357    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615    1.6135    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551    2.6561   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    0.1009    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    0.4380   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    3.6737    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7115    2.0871    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6424    2.8996   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9752    1.2437   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0125    2.5773   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882    3.8295   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8796    1.0046   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3240    5.0872    4.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0284    2.9479    3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3591    2.8740    4.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5601    2.0228    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
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 56116  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010961

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H60N12O11/c1-16(47)41-19(7-4-10-39-23(50)12-18(36)6-3-9-38-22(49)11-17(35)5-2-8-34)13-24(51)42-27-28(52)29(56-32(37)54)21(15-46)55-31(27)45-33-43-25-20(48)14-40-30(53)26(25)44-33/h17-21,25-29,31,46,48,52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,49)(H,39,50)(H,40,53)(H,41,47)(H,42,51)(H2,43,44,45)/t17-,18-,19-,20-,21-,25-,26-,27-,28+,29+,31-/m1/s1

> <INCHI_KEY>
WPMGFKKSCCXUAK-AMLXFVRNSA-N

> <FORMULA>
C33H60N12O11

> <MOLECULAR_WEIGHT>
800.916

> <EXACT_MASS>
800.4504508

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.24441614361513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-7.9438008243333345

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.687277002923008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.173284772388792

> <JCHEM_PKA_STRONGEST_BASIC>
10.296264211644443

> <JCHEM_POLAR_SURFACE_AREA>
382.21999999999997

> <JCHEM_REFRACTIVITY>
194.62359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   -3.7518   -6.2642    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -4.8693    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -3.9600    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -4.6614   -0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -3.4773   -0.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3098   -3.4595   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -3.6847    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -3.6441    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -2.3331   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -2.1059   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -3.0772   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.7551   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.6435   -0.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2690   -1.5844   -1.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -0.9060    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -0.0157    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    1.4336    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    1.8553    1.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    1.7368    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    1.1835   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    2.2897    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8461    2.0678   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9224    0.6447   -0.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2752    2.5765   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0527    2.2945   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5010    2.7397   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1162    2.0125   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -2.1576   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.9081   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -2.8232   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.6382   -0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -0.4737   -0.8015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8433   -0.2952   -2.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2514    0.9129   -2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3113   -0.2770   -2.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7282   -1.6548   -2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1580   -2.3733   -3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5621   -3.7461   -3.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1985   -1.8198   -4.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600    0.4506   -1.6891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3557   -0.4226   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3028    0.3474   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6425    0.9920   -0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202    0.7824   -0.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9750    0.9500    1.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    2.1050    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    3.0247    2.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    4.0589    2.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5019    5.1479    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.9699    1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7926    5.2973    1.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9722    4.9701    2.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6299    4.3190    3.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7033    3.6249    4.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4709    3.3556    3.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6640    2.4044    2.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678   -6.3052    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -6.4353    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.752  -6.264   1.034  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.323  -4.869   0.660  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.904  -3.960   1.274  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.347  -4.661  -0.305  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.793  -3.477  -0.852  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.310  -3.459  -1.003  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.391  -3.685   0.321  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.888  -3.644   0.209  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.309  -2.333  -0.210  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.723  -2.106  -0.382  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.481  -3.077  -0.178  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.204  -0.755  -0.779  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.711  -0.644  -0.806  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.269  -1.584  -1.763  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.337  -0.906   0.538  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.938  -0.016   1.633  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.239   1.434   1.566  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.591   1.855   1.520  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.602   1.737   0.577  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.418   1.184  -0.533  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.984   2.290   0.893  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.846   2.068  -0.307  0.00  0.00           C+0
HETATM   23  N   UNK     0      10.922   0.645  -0.612  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.275   2.576  -0.051  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.053   2.295  -1.318  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.501   2.740  -1.180  0.00  0.00           C+0
HETATM   27  N   UNK     0      15.116   2.013  -0.095  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.331  -2.158  -0.411  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.743  -1.908  -0.737  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.434  -2.823  -1.252  0.00  0.00           O+0
HETATM   31  N   UNK     0      -4.366  -0.638  -0.485  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.751  -0.474  -0.802  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.843  -0.295  -2.332  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.251   0.913  -2.638  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.311  -0.277  -2.652  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.728  -1.655  -2.603  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.158  -2.373  -3.676  0.00  0.00           C+0
HETATM   38  N   UNK     0      -8.562  -3.746  -3.512  0.00  0.00           N+0
HETATM   39  O   UNK     0      -8.198  -1.820  -4.811  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.160   0.451  -1.689  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.356  -0.423  -1.251  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.303   0.347  -0.627  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.643   0.992  -0.576  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.320   0.782  -0.263  0.00  0.00           C+0
HETATM   45  N   UNK     0      -5.975   0.950   1.110  0.00  0.00           N+0
HETATM   46  C   UNK     0      -6.365   2.105   1.869  0.00  0.00           C+0
HETATM   47  N   UNK     0      -5.534   3.025   2.220  0.00  0.00           N+0
HETATM   48  C   UNK     0      -6.210   4.059   2.971  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.502   5.148   2.037  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.613   5.970   1.709  0.00  0.00           O+0
HETATM   51  N   UNK     0      -7.793   5.297   1.485  0.00  0.00           N+0
HETATM   52  C   UNK     0      -8.972   4.970   2.230  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.630   4.319   3.551  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.703   3.625   4.064  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.471   3.356   3.408  0.00  0.00           C+0
HETATM   56  N   UNK     0      -7.664   2.404   2.342  0.00  0.00           N+0
HETATM   57  H   UNK     0      -4.868  -6.305   1.130  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.314  -6.435   2.039  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.343  -7.002   0.343  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.913  -5.570  -0.730  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.208  -3.498  -1.966  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.030  -2.460  -1.404  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.010  -4.214  -1.738  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.086  -2.893   1.036  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.132  -4.714   0.709  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.366  -3.832   1.214  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.284  -4.437  -0.470  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.601  -1.600  -0.374  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.741   0.049  -0.161  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.868  -0.572  -1.831  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.953   0.374  -1.137  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.726  -1.683  -2.628  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.542  -2.474  -1.290  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.117  -1.999   0.827  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.436  -0.939   0.413  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.435  -0.395   2.602  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.807  -0.087   1.835  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.664   1.824   0.660  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.723   1.972   2.437  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.908   2.382   2.429  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.954   3.336   1.187  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.361   1.613   1.723  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.455   2.656  -1.156  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.383   0.101   0.091  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.546   0.438  -1.548  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.209   3.674   0.054  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.711   2.087   0.826  0.00  0.00           H+0
HETATM   88  H   UNK     0      12.642   2.900  -2.154  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.975   1.244  -1.617  0.00  0.00           H+0
HETATM   90  H   UNK     0      15.012   2.577  -2.137  0.00  0.00           H+0
HETATM   91  H   UNK     0      14.488   3.829  -0.875  0.00  0.00           H+0
HETATM   92  H   UNK     0      14.880   1.005  -0.075  0.00  0.00           H+0
HETATM   93  H   UNK     0      15.052   2.480   0.824  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.732  -1.369  -0.936  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.154  -1.991   0.678  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.745   0.102  -0.073  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.276  -1.423  -0.549  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.306  -1.109  -2.806  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.891   0.924  -3.582  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.431   0.043  -3.703  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.953  -4.284  -4.321  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.478  -4.234  -2.599  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.670   1.283  -2.271  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.991  -1.272  -0.635  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.780  -0.849  -2.173  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.217   0.288  -1.005  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.770   1.622  -0.811  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.415   0.212   1.586  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.602   4.394   3.845  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.955   5.656   0.504  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.625   4.260   1.648  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.613   5.872   2.423  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.324   5.087   4.274  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.028   2.948   3.426  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.359   2.874   4.400  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.560   2.023   1.999  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   60                                                  
CONECT    5    4    6   28   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   69   70                                             
CONECT   13   12   14   15   71                                             
CONECT   14   13   72   73                                                  
CONECT   15   13   16   74   75                                             
CONECT   16   15   17   76   77                                             
CONECT   17   16   18   78   79                                             
CONECT   18   17   19   80                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   81   82                                             
CONECT   22   21   23   24   83                                             
CONECT   23   22   84   85                                                  
CONECT   24   22   25   86   87                                             
CONECT   25   24   26   88   89                                             
CONECT   26   25   27   90   91                                             
CONECT   27   26   92   93                                                  
CONECT   28    5   29   94   95                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   96                                                  
CONECT   32   31   33   44   97                                             
CONECT   33   32   34   35   98                                             
CONECT   34   33   99                                                       
CONECT   35   33   36   40  100                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37  101  102                                                  
CONECT   39   37                                                            
CONECT   40   35   41   43  103                                             
CONECT   41   40   42  104  105                                             
CONECT   42   41  106                                                       
CONECT   43   40   44                                                       
CONECT   44   43   45   32  107                                             
CONECT   45   44   46  108                                                  
CONECT   46   45   47   56                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55  109                                             
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  110                                                  
CONECT   52   51   53  111  112                                             
CONECT   53   52   54   55  113                                             
CONECT   54   53  114                                                       
CONECT   55   53   56   48  115                                             
CONECT   56   55   46  116                                                  
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   48                                                            
CONECT  110   51                                                            
CONECT  111   52                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  236    0
END

RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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 44107  1  6
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 51110  1  0
 52111  1  0
 52112  1  0
 53113  1  1
 54114  1  0
 55115  1  1
 56116  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-N-[(2R,3R,4S,5R,6R)-2-{[(3ar,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]-6-{[(3R)-3-amino-6-{[(3R)-3,6-diamino-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}-3-[(1-hydroxyethylidene)amino]hexanimidate	Generator

Chemical Formula

C₃₃H₆₀N₁₂O₁₁

Average Mass

800.9160 Da

Monoisotopic Mass

800.45045 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@H](CCCNC(=O)C[C@H](N)CCCNC(=O)C[C@H](N)CCCN)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/C33H60N12O11/c1-16(47)41-19(7-4-10-39-23(50)12-18(36)6-3-9-38-22(49)11-17(35)5-2-8-34)13-24(51)42-27-28(52)29(56-32(37)54)21(15-46)55-31(27)45-33-43-25-20(48)14-40-30(53)26(25)44-33/h17-21,25-29,31,46,48,52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,49)(H,39,50)(H,40,53)(H,41,47)(H,42,51)(H2,43,44,45)/t17-,18-,19-,20-,21-,25-,26-,27-,28+,29+,31-/m1/s1

InChI Key

WPMGFKKSCCXUAK-AMLXFVRNSA-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 nojiriensis C-13	Bacteria	KNApSAcK
Streptomyces sp. I08A 1776	NPAtlas	22781281

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
Beta amino acid or derivatives
N-glycosyl compound
Alpha-amino acid or derivatives
Piperidinone
Delta-lactam
N-acyl-amine
Oxane
Piperidine
Monosaccharide
Fatty amide
Fatty acyl
Carbamic acid ester
Imidazolidine
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Guanidine
Amino acid or derivatives
Carbonic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Primary amine
Primary aliphatic amine
Primary alcohol
Organonitrogen compound
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	-2.2	ALOGPS
logP	-7.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	382.22 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	194.62 m³·mol⁻¹	ChemAxon
Polarizability	84.24 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

NPA017601

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2R,3S,4R)-Nβ-acetylstreptothricin D (NP0010961)

MOL for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

3D MOL for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

3D SDF for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

3D-SDF for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

PDB for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

3D PDB for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

SMILES for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

INCHI for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

Structure for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)

3D Structure for NP0010961 ((2R,3S,4R)-Nβ-acetylstreptothricin D)