NP-MRD: Showing NP-Card for (+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+ (NP0035940)

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Record Information

Version

1.0

Created at

2021-06-20 19:14:49 UTC

Updated at

2021-06-30 00:07:19 UTC

NP-MRD ID

NP0035940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+

Provided By

JEOL Database JEOL Logo

Description

CHEBI:67572 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). (+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+ is found in Streptomyces sp. I08A 1776. It was first documented in 2011 (Gan, M., et al.). Based on a literature review very few articles have been published on CHEBI:67572.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121143D          

 77 78  0  0  0  0            999 V2000
   -2.4293   -2.5672    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.5738    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.5705    1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -0.7069    1.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.3510    2.9578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7117   -0.2870    4.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7142    0.6589    5.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0427    1.3684    5.8242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2834    2.4503    4.8808 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7699    1.3765    2.6552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8752    1.9395    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    2.2322    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    2.1382    0.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    2.3763   -0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0235    3.7147   -1.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4509    3.7883   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6597    4.5334   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9276    2.5563   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4617    3.6653   -5.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.3286   -6.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.2386   -7.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5995   -0.4477   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3259   -2.0540    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 17 18  1  0  0  0  0
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 12 11  2  0  0  0  0
  8  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
 31 32  2  0  0  0  0
 26 14  1  0  0  0  0
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 14 15  1  0  0  0  0
  4  2  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 19  1  0  0  0  0
  2  3  2  0  0  0  0
 19 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 15 16  1  0  0  0  0
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 33 69  1  0  0  0  0
M  END

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -2.4293   -2.5672    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.5738    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7142    0.6589    5.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7699    1.3765    2.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4726    2.3763   -0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0235    3.7147   -1.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7421   -1.0226   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1370   -1.6717    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -2.1043    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6950    0.2437    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.0558    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.0875    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0540    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 17 18  1  0
 14 13  1  0
 12 11  2  0
  8  9  1  0
 22 24  2  0
 11 13  1  0
 34 35  1  0
 30 31  1  0
 38 37  1  0
 37 35  1  0
 30 34  1  0
 11 10  1  0
 10  5  1  0
 21 20  1  0
  5  6  1  0
 34 39  1  0
 39 28  1  0
 28 29  1  0
 29 30  1  0
 28 27  2  0
 22 21  1  0
  5  4  1  0
  6  7  1  0
 35 36  1  0
 23 22  1  0
 30 68  1  1
  7  8  1  0
 31 32  2  0
 26 14  1  0
 34 70  1  6
 14 15  1  0
  4  2  1  0
 15 17  1  0
  2  1  1  0
 17 19  1  0
  2  3  2  0
 19 25  1  0
 31 33  1  0
 19 20  1  0
 26 27  1  0
 15 16  1  0
 23 64  1  0
 23 65  1  0
 20 62  1  0
 20 63  1  0
 10 53  1  0
 10 54  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 13 55  1  0
 18 60  1  0
 16 58  1  0
 26 66  1  6
 17 59  1  6
 15 57  1  1
 14 56  1  1
 19 61  1  6
 38 75  1  0
 38 76  1  0
 37 73  1  0
 37 74  1  0
 35 71  1  6
 39 77  1  0
 29 67  1  0
  4 43  1  0
 36 72  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 33 69  1  0
M  END


  Mrv1652306202121143D          

 77 78  0  0  0  0            999 V2000
   -2.4293   -2.5672    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.5738    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.5705    1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -0.7069    1.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.3510    2.9578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7117   -0.2870    4.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7142    0.6589    5.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0427    1.3684    5.8242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2834    2.4503    4.8808 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7699    1.3765    2.6552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8752    1.9395    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    2.2322    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    2.1382    0.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    2.3763   -0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0235    3.7147   -1.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4509    3.7883   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    3.9084   -2.7742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8694    4.1860   -2.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    2.6561   -3.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1541    2.7488   -5.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5444    1.6476   -5.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    0.5269   -5.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.4269   -6.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.3493   -5.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.4426   -3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.2244   -1.7157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6463   -0.0611   -1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.6065   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.2752   -2.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -1.0851   -1.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0194   -2.0383   -3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -2.9319   -2.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -1.8211   -4.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.9186   -0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0686   -1.4669    0.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6454   -2.2872    1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.0224    1.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6369    0.3867    1.6450 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -1.6672   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -2.0528   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -3.3247    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -3.0657    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -0.7402    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.8498    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -1.0316    4.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -0.8540    4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964    1.3850    5.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.0508    6.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    0.6502    5.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344    1.7854    6.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    3.1883    5.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    2.8780    5.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.9242    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    2.2306    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.8159    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    2.4289   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    4.5334   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    3.3505   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    4.7711   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    5.0401   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    2.5563   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    2.7743   -4.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    3.6653   -5.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.3286   -6.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.2386   -7.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    1.2461   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4942   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.4477   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -1.0226   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.9958   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -1.6717    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -2.1043    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.6828    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    0.2437    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.0558    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.0875    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0540    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 17 18  1  0  0  0  0
 14 13  1  0  0  0  0
 12 11  2  0  0  0  0
  8  9  1  0  0  0  0
 22 24  2  0  0  0  0
 11 13  1  0  0  0  0
 34 35  1  0  0  0  0
 30 31  1  0  0  0  0
 38 37  1  0  0  0  0
 37 35  1  0  0  0  0
 30 34  1  0  0  0  0
 11 10  1  0  0  0  0
 10  5  1  0  0  0  0
 21 20  1  0  0  0  0
  5  6  1  0  0  0  0
 34 39  1  0  0  0  0
 39 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 27  2  0  0  0  0
 22 21  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
 35 36  1  0  0  0  0
 23 22  1  0  0  0  0
 30 68  1  1  0  0  0
  7  8  1  0  0  0  0
 31 32  2  0  0  0  0
 26 14  1  0  0  0  0
 34 70  1  6  0  0  0
 14 15  1  0  0  0  0
  4  2  1  0  0  0  0
 15 17  1  0  0  0  0
  2  1  1  0  0  0  0
 17 19  1  0  0  0  0
  2  3  2  0  0  0  0
 19 25  1  0  0  0  0
 31 33  1  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 15 16  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  5 44  1  1  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 13 55  1  0  0  0  0
 18 60  1  0  0  0  0
 16 58  1  0  0  0  0
 26 66  1  6  0  0  0
 17 59  1  6  0  0  0
 15 57  1  1  0  0  0
 14 56  1  1  0  0  0
 19 61  1  6  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 35 71  1  6  0  0  0
 39 77  1  0  0  0  0
 29 67  1  0  0  0  0
  4 43  1  0  0  0  0
 36 72  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035940

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N8O10/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-38-20(24)37)39-18(15)29-21-27-13(10(31)6-23)14(28-21)19(35)36/h9-11,13-18,31,33-34H,2-7,22-23H2,1H3,(H2,24,37)(H,25,30)(H,26,32)(H,35,36)(H2,27,28,29)/t9-,10+,11+,13+,14-,15+,16-,17-,18+/m0/s1

> <INCHI_KEY>
LDYDNDBXTDINHR-VSELPKQMSA-N

> <FORMULA>
C21H38N8O10

> <MOLECULAR_WEIGHT>
562.581

> <EXACT_MASS>
562.271089456

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.31756387286653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2R,3R,4S,5R,6R)-3-[(3S)-6-amino-3-acetamidohexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]imino}imidazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-3.27

> <JCHEM_LOGP>
-8.403963444215407

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.352096466700516

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7965380860963043

> <JCHEM_PKA_STRONGEST_BASIC>
9.932251235606168

> <JCHEM_POLAR_SURFACE_AREA>
306.19999999999993

> <JCHEM_REFRACTIVITY>
128.55769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2R,3R,4S,5R,6R)-3-[(3S)-6-amino-3-acetamidohexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]imino}imidazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -2.4293   -2.5672    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.5738    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.5705    1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -0.7069    1.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.3510    2.9578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7117   -0.2870    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.6589    5.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    1.3684    5.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.4503    4.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.3765    2.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    1.9395    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    2.2322    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    2.1382    0.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    2.3763   -0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0235    3.7147   -1.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4509    3.7883   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    3.9084   -2.7742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8694    4.1860   -2.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    2.6561   -3.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1541    2.7488   -5.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.6476   -5.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    0.5269   -5.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.4269   -6.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.3493   -5.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.4426   -3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.2244   -1.7157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6463   -0.0611   -1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.6065   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.2752   -2.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -1.0851   -1.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0194   -2.0383   -3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -2.9319   -2.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -1.8211   -4.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.9186   -0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0686   -1.4669    0.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6454   -2.2872    1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6369    0.3867    1.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.6672   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -2.0528   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -3.3247    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -3.0657    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -0.7402    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.8498    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -1.0316    4.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -0.8540    4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964    1.3850    5.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.0508    6.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    0.6502    5.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344    1.7854    6.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    3.1883    5.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    2.8780    5.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.9242    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    2.2306    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.8159    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    2.4289   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    4.5334   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    3.3505   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    4.7711   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    5.0401   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    2.5563   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    2.7743   -4.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    3.6653   -5.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.3286   -6.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.2386   -7.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    1.2461   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4942   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.4477   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -1.0226   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.9958   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -1.6717    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -2.1043    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.6828    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    0.2437    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.0558    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.0875    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0540    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 17 18  1  0
 14 13  1  0
 12 11  2  0
  8  9  1  0
 22 24  2  0
 11 13  1  0
 34 35  1  0
 30 31  1  0
 38 37  1  0
 37 35  1  0
 30 34  1  0
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 10  5  1  0
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  5  6  1  0
 34 39  1  0
 39 28  1  0
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 29 30  1  0
 28 27  2  0
 22 21  1  0
  5  4  1  0
  6  7  1  0
 35 36  1  0
 23 22  1  0
 30 68  1  1
  7  8  1  0
 31 32  2  0
 26 14  1  0
 34 70  1  6
 14 15  1  0
  4  2  1  0
 15 17  1  0
  2  1  1  0
 17 19  1  0
  2  3  2  0
 19 25  1  0
 31 33  1  0
 19 20  1  0
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 15 16  1  0
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 20 62  1  0
 20 63  1  0
 10 53  1  0
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  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 13 55  1  0
 18 60  1  0
 16 58  1  0
 26 66  1  6
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 15 57  1  1
 14 56  1  1
 19 61  1  6
 38 75  1  0
 38 76  1  0
 37 73  1  0
 37 74  1  0
 35 71  1  6
 39 77  1  0
 29 67  1  0
  4 43  1  0
 36 72  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 33 69  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.429  -2.567   0.529  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.965  -1.574   1.563  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.813  -1.571   1.993  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.963  -0.707   1.942  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.867   0.351   2.958  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.712  -0.287   4.353  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.714   0.659   5.562  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.043   1.368   5.824  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.283   2.450   4.881  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.770   1.377   2.655  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.875   1.940   1.252  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.938   2.232   0.712  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.661   2.138   0.647  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.473   2.376  -0.788  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.024   3.715  -1.325  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.451   3.788  -1.341  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.538   3.908  -2.774  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.869   4.186  -2.778  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.845   2.656  -3.636  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.154   2.749  -5.006  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.544   1.648  -5.852  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.204   0.527  -5.741  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.271  -0.427  -6.571  0.00  0.00           N+0
HETATM   24  O   UNK     0       1.174   0.349  -5.016  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.391   1.443  -3.012  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.956   1.224  -1.716  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.646  -0.061  -1.077  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.481  -0.607  -1.292  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.520  -0.275  -2.106  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.722  -1.085  -1.902  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.019  -2.038  -3.049  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.855  -2.932  -2.968  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.326  -1.821  -4.186  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.339  -1.919  -0.652  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.069  -1.467   0.637  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.645  -2.287   1.742  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.930   0.022   1.045  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.637   0.387   1.645  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.906  -1.667  -0.555  0.00  0.00           N+0
HETATM   40  H   UNK     0      -2.632  -2.053  -0.414  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.658  -3.325   0.368  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.340  -3.066   0.873  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.833  -0.740   1.422  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.840   0.850   2.902  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.507  -1.032   4.493  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.772  -0.854   4.384  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.896   1.385   5.487  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.488   0.051   6.448  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.868   0.650   5.776  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.034   1.785   6.838  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.593   3.188   5.020  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.188   2.878   5.080  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.787   0.924   2.811  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.833   2.231   3.338  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.171   1.816   1.142  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.622   2.429  -0.882  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.660   4.533  -0.693  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.780   3.350  -0.522  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.038   4.771  -3.231  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.998   5.040  -2.326  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.928   2.556  -3.788  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.938   2.774  -4.915  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.462   3.665  -5.521  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.182  -1.329  -6.604  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.080  -0.239  -7.142  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.048   1.246  -1.817  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.436   0.494  -2.770  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.599  -0.448  -1.761  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.742  -1.023  -4.130  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.490  -2.996  -0.786  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.137  -1.672   0.498  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.696  -2.104   1.882  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.130   0.683   0.197  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.695   0.244   1.799  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.581  -0.056   2.567  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.892  -0.088   1.114  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.326  -2.054   0.180  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   43                                                  
CONECT    5   10    6    4   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    9    7   49   50                                             
CONECT    9    8   51   52                                                  
CONECT   10   11    5   53   54                                             
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   14   11   55                                                  
CONECT   14   13   26   15   56                                             
CONECT   15   14   17   16   57                                             
CONECT   16   15   58                                                       
CONECT   17   18   15   19   59                                             
CONECT   18   17   60                                                       
CONECT   19   17   25   20   61                                             
CONECT   20   21   19   62   63                                             
CONECT   21   20   22                                                       
CONECT   22   24   21   23                                                  
CONECT   23   22   64   65                                                  
CONECT   24   22                                                            
CONECT   25   26   19                                                       
CONECT   26   25   14   27   66                                             
CONECT   27   28   26                                                       
CONECT   28   39   29   27                                                  
CONECT   29   28   30   67                                                  
CONECT   30   31   34   29   68                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   69                                                       
CONECT   34   35   30   39   70                                             
CONECT   35   34   37   36   71                                             
CONECT   36   35   72                                                       
CONECT   37   38   35   73   74                                             
CONECT   38   37   75   76                                                  
CONECT   39   34   28   77                                                  
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

RDKit          3D

77 78  0  0  0  0  0  0  0  0999 V2000
   -2.4293   -2.5672    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.5738    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.5705    1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -0.7069    1.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.3510    2.9578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7117   -0.2870    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    0.6589    5.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    1.3684    5.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.4503    4.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.3765    2.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    1.9395    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    2.2322    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    2.1382    0.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    2.3763   -0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0235    3.7147   -1.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4509    3.7883   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    3.9084   -2.7742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8694    4.1860   -2.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    2.6561   -3.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1541    2.7488   -5.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.6476   -5.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    0.5269   -5.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.4269   -6.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.3493   -5.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.4426   -3.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.2244   -1.7157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6463   -0.0611   -1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.6065   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.2752   -2.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -1.0851   -1.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0194   -2.0383   -3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -2.9319   -2.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -1.8211   -4.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.9186   -0.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0686   -1.4669    0.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6454   -2.2872    1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.0224    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.3867    1.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.6672   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6576   -3.3247    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -3.0657    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -0.7402    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.8498    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -1.0316    4.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -0.8540    4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964    1.3850    5.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.0508    6.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    0.6502    5.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344    1.7854    6.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    3.1883    5.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    2.8780    5.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.9242    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    2.2306    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.8159    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    2.4289   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    4.5334   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    3.3505   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    4.7711   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    5.0401   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    2.5563   -3.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    2.7743   -4.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    3.6653   -5.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.3286   -6.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.2386   -7.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    1.2461   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4942   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.4477   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -1.0226   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.9958   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -1.6717    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -2.1043    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.6828    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    0.2437    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.0558    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.0875    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0540    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 17 18  1  0
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  1 42  1  0
 33 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₈N₈O₁₀

Average Mass

562.5810 Da

Monoisotopic Mass

562.27109 Da

IUPAC Name

(2Z,4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2R,3R,4S,5R,6R)-3-[(3S)-6-amino-3-acetamidohexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]imino}imidazolidine-4-carboxylic acid

Traditional Name

(2Z,4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2R,3R,4S,5R,6R)-3-[(3S)-6-amino-3-acetamidohexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]imino}imidazolidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])N([H])\C(=N/[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)N([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([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])[H])N([H])[C@]1([H])[C@]([H])(O[H])C([H])([H])N([H])[H]

InChI Identifier

InChI=1S/C21H38N8O10/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-38-20(24)37)39-18(15)29-21-27-13(10(31)6-23)14(28-21)19(35)36/h9-11,13-18,31,33-34H,2-7,22-23H2,1H3,(H2,24,37)(H,25,30)(H,26,32)(H,35,36)(H2,27,28,29)/t9-,10+,11+,13+,14-,15+,16-,17-,18+/m0/s1

InChI Key

LDYDNDBXTDINHR-VSELPKQMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. I08A 1776	JEOL database	Gan, M., et al, J. Nat. Prod. 74, 1142 (2011)

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

Beta amino acid or derivatives
N-glycosyl compound
Alpha-amino acid or derivatives
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Fatty acyl
Carbamic acid ester
Acetamide
2-imidazoline
Guanidine
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Carbonic acid derivative
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Alcohol
Organopnictogen compound
Amine
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Primary amine
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

amino sugar (CHEBI:67572 )

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	-3.3	ALOGPS
logP	-8.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	306.2 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	128.56 m³·mol⁻¹	ChemAxon
Polarizability	54.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

26630159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355347

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gan, M., et al. (2011). Gan, M., et al, J. Nat. Prod. 74, 1142 (2011). J. Nat. Prod..

Showing NP-Card for (+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+ (NP0035940)

MOL for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

3D MOL for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

3D SDF for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

3D-SDF for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

PDB for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

3D PDB for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

SMILES for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

INCHI for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

Structure for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)

3D Structure for NP0035940 ((+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-N-alpha-acetylstreptothri+)