NP-MRD: Showing NP-Card for 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid (NP0323072)

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Record Information

Version

2.0

Created at

2022-09-12 02:16:16 UTC

Updated at

2022-09-12 02:16:16 UTC

NP-MRD ID

NP0323072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid

Description

2-[(6-Amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid is found in Dickeya chrysanthemi. Based on a literature review very few articles have been published on 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204162D          

 51 52  0  0  0  0            999 V2000
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 26  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 32  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
    8.3771   -3.5060   -1.7231 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -3.1294   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -2.9940   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -1.9928   -2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -0.5799   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -0.0247   -1.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3507    1.2519   -1.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3742   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    3.4163   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283    2.8200    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    4.1331    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    4.5990    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    3.7134    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    2.3984    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4372    1.5335    2.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    1.9384    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.6410    0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.1685   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.6605   -3.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -0.8772   -1.8487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -1.4376   -1.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6812   -2.9298   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -3.6447   -2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.7582   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.0767   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -0.8866   -1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.2657   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -0.7531    1.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4434   -0.0108    1.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.2518    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3188    0.8549    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4817    2.8491   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492    3.9323    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7360    4.9119   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778    4.8594   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465    3.8393   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809    3.7789   -3.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2475    2.8352   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    1.8511   -2.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -2.2219    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -2.6583    1.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -3.0871    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0744   -3.9624   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6623   -3.3101   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5044   -0.4124   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
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  6 18  1  0
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 49 50  2  0
 16 10  1  0
 47 41  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  1
  9 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 15 67  1  0
 17 68  1  0
 19 69  1  0
 21 70  1  6
 22 71  1  0
 22 72  1  0
 23 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  1
 31 77  1  0
 32 78  1  6
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 40 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 46 93  1  0
 48 94  1  0
 51 95  1  0
M  END


  Mrv1652309122204162D          

 51 52  0  0  0  0            999 V2000
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 26  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 32  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC(N=C(O)C1=CC=CC(O)=C1O)C(O)=NC(CO)C(=O)OCC(N=C(O)C(CCCCN)N=C(O)C1=CC=CC(O)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N6O13/c33-13-3-1-9-19(35-27(44)17-7-5-11-23(40)25(17)42)29(46)37-21(15-39)32(50)51-16-22(31(48)49)38-30(47)20(10-2-4-14-34)36-28(45)18-8-6-12-24(41)26(18)43/h5-8,11-12,19-22,39-43H,1-4,9-10,13-16,33-34H2,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,48,49)

> <INCHI_KEY>
NQNOYRJMWKVMTO-UHFFFAOYSA-N

> <FORMULA>
C32H44N6O13

> <MOLECULAR_WEIGHT>
720.733

> <EXACT_MASS>
720.296635501

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.38776949053094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid

> <JCHEM_LOGP>
-2.1261033603157937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.2933735937677175

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.650086648888684

> <JCHEM_PKA_STRONGEST_BASIC>
10.589849058102795

> <JCHEM_POLAR_SURFACE_AREA>
347.1500000000001

> <JCHEM_REFRACTIVITY>
180.048

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  N   UNK     0       8.002  -6.160   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001 -13.090   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000 -15.400   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -14.670  -8.470   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   32   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   41   48                                                  
CONECT   48   47                                                            
CONECT   49   21   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-[(6-Amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoate	Generator

Chemical Formula

C₃₂H₄₄N₆O₁₃

Average Mass

720.7330 Da

Monoisotopic Mass

720.29664 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCCCC(N=C(O)C1=CC=CC(O)=C1O)C(O)=NC(CO)C(=O)OCC(N=C(O)C(CCCCN)N=C(O)C1=CC=CC(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C32H44N6O13/c33-13-3-1-9-19(35-27(44)17-7-5-11-23(40)25(17)42)29(46)37-21(15-39)32(50)51-16-22(31(48)49)38-30(47)20(10-2-4-14-34)36-28(45)18-8-6-12-24(41)26(18)43/h5-8,11-12,19-22,39-43H,1-4,9-10,13-16,33-34H2,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,48,49)

InChI Key

NQNOYRJMWKVMTO-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

Species Name	Source	Reference
Dickeya chrysanthemi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Hippuric acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Salicylamide
Salicylic acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Benzamide
Catechol
Benzoyl
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Fatty amide
Hydroxy acid
N-acyl-amine
Vinylogous acid
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Carboxamide group
Carboxylic acid
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Amine
Primary aliphatic amine
Organic oxide
Primary amine
Primary alcohol
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-2.1	ChemAxon
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	10.59	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	347.15 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	180.05 m³·mol⁻¹	ChemAxon
Polarizability	73.39 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

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

76020870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid (NP0323072)

MOL for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D MOL for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D SDF for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D-SDF for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

PDB for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D PDB for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

SMILES for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

INCHI for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

Structure for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)

3D Structure for NP0323072 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid)