NP-MRD: Showing NP-Card for 3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid (NP0301822)

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Record Information

Version

2.0

Created at

2022-09-10 15:00:29 UTC

Updated at

2022-09-10 15:00:29 UTC

NP-MRD ID

NP0301822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid

Description

3,6-Diamino-N-(5-{[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)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). Based on a literature review very few articles have been published on 3,6-diamino-N-(5-{[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217002D          

 47 49  0  0  0  0            999 V2000
    4.3729  -10.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -9.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -8.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -8.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -8.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -6.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -6.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -7.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -8.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -7.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597   -6.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4605   -5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674   -5.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6799   -4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674   -4.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9174   -5.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -6.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9174   -6.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6799   -6.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -6.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -8.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887   -9.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887  -10.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032  -10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5176  -10.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032  -11.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597   -9.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597  -10.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -9.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   -5.9657   -4.3101   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -5.0771   -0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -4.9775    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -6.0713    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7980   -3.7537    1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -2.5238    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -2.3822   -0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9603    1.0709   -0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8872    1.5374   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6755    1.1216   -1.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3588    2.0333   -2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.1409   -0.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4310    0.5877   -1.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    1.5283   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    2.0446   -2.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    2.1377   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    2.0503   -0.7209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1643    3.0099   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    3.3220   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    2.2246   -2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    1.1954   -1.3420 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    1.3716   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    2.5525   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    0.3123    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1556    1.0087    0.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -1.2110    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3787   -2.3177    1.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -6.7898    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7899    2.0860    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 64  1  0
 22 63  1  1
  9 53  1  1
 10 54  1  0
 13 55  1  1
 14 56  1  6
 15 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  6
 21 62  1  0
  7 52  1  6
  6 50  1  0
  6 51  1  0
  4 49  1  0
  2  1  1  0
 47 94  1  1
 48 95  1  0
 45 92  1  1
 46 93  1  0
M  END


  Mrv1652309102217002D          

 47 49  0  0  0  0            999 V2000
    4.3729  -10.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -9.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -8.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -8.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -8.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -6.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -6.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -7.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -8.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -7.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -8.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597   -7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597   -6.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4605   -5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674   -5.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6799   -4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674   -4.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9174   -5.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -6.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9174   -6.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6799   -6.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -6.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -8.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887   -9.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887  -10.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032  -10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5176  -10.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032  -11.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597   -9.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597  -10.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -9.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC(CCCN=C(O)CC(N)CCCN)CC(O)=NC1C(NC2=NC3C(N2)C(O)=NCC3O)OC(COC(O)=N)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H48N10O10/c1-12(38)33-14(5-3-7-31-17(40)8-13(29)4-2-6-28)9-18(41)34-21-23(43)22(42)16(11-46-26(30)45)47-25(21)37-27-35-19-15(39)10-32-24(44)20(19)36-27/h13-16,19-23,25,39,42-43H,2-11,28-29H2,1H3,(H2,30,45)(H,31,40)(H,32,44)(H,33,38)(H,34,41)(H2,35,36,37)

> <INCHI_KEY>
WJRALRAIXBIBCJ-UHFFFAOYSA-N

> <FORMULA>
C27H48N10O10

> <MOLECULAR_WEIGHT>
672.741

> <EXACT_MASS>
672.355487786

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.47085481397087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-diamino-N-(5-{[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid

> <JCHEM_LOGP>
-9.275114830425565

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.20358683331229

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5990933052535654

> <JCHEM_PKA_STRONGEST_BASIC>
10.7940419055218

> <JCHEM_POLAR_SURFACE_AREA>
342.05

> <JCHEM_REFRACTIVITY>
173.283

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,6-diamino-N-(5-{[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.163 -19.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.163 -17.520   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.829 -16.750   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.496 -16.750   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.496 -15.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.163 -14.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.829 -15.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.495 -14.440   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.162 -15.210   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.828 -14.440   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.828 -12.900   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.494 -15.210   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.161 -14.440   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.161 -12.900   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.173 -15.210   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.507 -14.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.840 -15.210   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.174 -14.440   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.830 -14.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.164 -15.210   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.164 -16.750   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      13.498 -14.440   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.831 -15.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.165 -14.440   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.165 -12.900   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.499 -12.130   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      17.660 -10.599   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      19.166 -10.279   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.936  -8.945   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.166  -7.611   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.476  -8.945   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      22.246 -10.279   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      21.476 -11.612   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.246 -12.946   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.936 -11.612   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      18.905 -12.757   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      17.499 -15.210   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.499 -16.750   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.832 -17.520   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.832 -19.060   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.166 -19.830   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      21.500 -19.060   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      20.166 -21.370   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.165 -17.520   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.165 -19.060   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.831 -16.750   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.498 -17.520   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    5   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   46                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35   26                                                       
CONECT   37   24   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   38   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   23   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
3,6-Diamino-N-(5-{[2-({4,7-dihydroxy-3H,3ah,6H,7H,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidate	Generator

Chemical Formula

C₂₇H₄₈N₁₀O₁₀

Average Mass

672.7410 Da

Monoisotopic Mass

672.35549 Da

IUPAC Name

3,6-diamino-N-(5-{[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CCCN=C(O)CC(N)CCCN)CC(O)=NC1C(NC2=NC3C(N2)C(O)=NCC3O)OC(COC(O)=N)C(O)C1O

InChI Identifier

InChI=1S/C27H48N10O10/c1-12(38)33-14(5-3-7-31-17(40)8-13(29)4-2-6-28)9-18(41)34-21-23(43)22(42)16(11-46-26(30)45)47-25(21)37-27-35-19-15(39)10-32-24(44)20(19)36-27/h13-16,19-23,25,39,42-43H,2-11,28-29H2,1H3,(H2,30,45)(H,31,40)(H,32,44)(H,33,38)(H,34,41)(H2,35,36,37)

InChI Key

WJRALRAIXBIBCJ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
Imidazopyridine
Tetrahydropyridine
Monosaccharide
Oxane
2-imidazoline
Cyclic carboximidic acid
Guanidine
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Alcohol
Imine
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Primary amine
Amine
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	-9.3	ChemAxon
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	10.79	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	342.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	173.28 m³·mol⁻¹	ChemAxon
Polarizability	69.47 Å³	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77914393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid (NP0301822)

MOL for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

3D MOL for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

3D SDF for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

3D-SDF for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

PDB for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

3D PDB for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

SMILES for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

INCHI for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

Structure for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)

3D Structure for NP0301822 (3,6-diamino-n-(5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]pentyl)hexanimidic acid)