NP-MRD: Showing NP-Card for n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid (NP0163159)

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Record Information

Version

2.0

Created at

2022-09-02 21:43:20 UTC

Updated at

2022-09-02 21:43:21 UTC

NP-MRD ID

NP0163159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid

Description

Deferrihydroxyneocoprogen I belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid is found in Alternaria longipes. Based on a literature review very few articles have been published on Deferrihydroxyneocoprogen I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223432D          

 50 50  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  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
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 33 48  1  0  0  0  0
 48 49  2  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   11.7134    3.2693   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4892    2.4586   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576    3.0322    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4288    1.0583   -0.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6116    0.4912   -1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1904    0.1529    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203   -0.1302    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    1.1178    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    0.8745    1.1507 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8873    0.3092   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753    0.9155   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.2202   -2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326    2.2159   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    0.0235    2.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598    0.3587    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.1723    2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -2.0229    3.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -3.2025    2.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -2.8992    2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -4.0791    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -1.6960    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.2429    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.0975    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -1.8130    0.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -3.0830    0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -0.8248    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -0.7351    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    0.2002    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.1967    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7355    0.8286    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    0.5875   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227    1.5888   -0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010   -0.7342   -1.0812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2096   -1.0485   -1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197   -0.0899   -2.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8719   -0.3888   -3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -0.2722   -2.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3095   -1.3401   -1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5895    0.9621   -2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2547    1.9542   -2.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6459    1.0850   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3042    2.1893   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9712    3.4178   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3866    2.3016   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9022    3.1888    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6316    0.9825    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1397    0.0138   -0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -1.7077   -0.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -1.4590    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -2.3674    1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257    4.1169   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5273    2.6283   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7677    3.6241   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1130   -0.3686   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5796    0.6073    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7830   -0.7699    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4147   -0.6338   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3843    1.6112    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7683    0.9433   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6258   -1.4509    4.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4761   -4.2948    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -4.1005    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813   -4.9790    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -0.9284    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -3.3195   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.2319   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    0.1564    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0
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 46 47  1  0
 33 48  1  0
 48 49  2  0
 49 50  1  0
 49 29  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
  9 61  1  1
  8 59  1  0
  8 60  1  0
  7 57  1  0
  7 58  1  0
  6 55  1  0
  6 56  1  0
  5 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  6
 32 82  1  0
 33 83  1  6
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 38 90  1  0
 41 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  6
 45 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
M  END


  Mrv1652309022223432D          

 50 50  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  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
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 33 48  1  0  0  0  0
 48 49  2  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC(CCCN(O)C(C)=O)C(=O)OCC\C(C)=C\C(=O)N(O)CCCC1N=C(O)C(CCCN(O)C(=O)\C=C(/C)C(O)CO)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N6O13/c1-19(11-15-50-31(46)25(32-21(3)39)10-7-12-35(47)22(4)40)16-27(42)36(48)13-5-8-23-29(44)34-24(30(45)33-23)9-6-14-37(49)28(43)17-20(2)26(41)18-38/h16-17,23-26,38,41,47-49H,5-15,18H2,1-4H3,(H,32,39)(H,33,45)(H,34,44)/b19-16+,20-17+

> <INCHI_KEY>
XQOVEZMAFQKFSK-VQZJLROISA-N

> <FORMULA>
C31H50N6O13

> <MOLECULAR_WEIGHT>
714.77

> <EXACT_MASS>
714.343585694

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.35835725804858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[(3E)-4-{[3-(3,6-dihydroxy-5-{3-[(2E)-N,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(N-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-2.8755765903158363

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.190583401753033

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.133476923789053

> <JCHEM_PKA_STRONGEST_BASIC>
2.1949789689681034

> <JCHEM_POLAR_SURFACE_AREA>
286.15000000000003

> <JCHEM_REFRACTIVITY>
177.8409000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[(3E)-4-{[3-(3,6-dihydroxy-5-{3-[(2E)-N,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(N-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      12.003 -19.250   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.338 -20.790   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      28.007 -19.250   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      34.676 -18.480   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.343 -18.480   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.677 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      41.344 -20.790   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      41.344 -19.250   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      42.678 -21.560   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      42.678 -23.100   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      44.011 -20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.345 -21.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.345 -23.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      46.679 -20.790   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      46.679 -19.250   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      48.012 -21.560   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      49.346 -20.790   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      34.676 -21.560   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   49                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   33   49                                                       
CONECT   49   48   29   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀N₆O₁₃

Average Mass

714.7700 Da

Monoisotopic Mass

714.34359 Da

IUPAC Name

N-(1-{[(3E)-4-{[3-(3,6-dihydroxy-5-{3-[(2E)-N,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(N-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CCCN(O)C(C)=O)C(=O)OCC\C(C)=C\C(=O)N(O)CCCC1N=C(O)C(CCCN(O)C(=O)\C=C(/C)C(O)CO)N=C1O

InChI Identifier

InChI=1S/C31H50N6O13/c1-19(11-15-50-31(46)25(32-21(3)39)10-7-12-35(47)22(4)40)16-27(42)36(48)13-5-8-23-29(44)34-24(30(45)33-23)9-6-14-37(49)28(43)17-20(2)26(41)18-38/h16-17,23-26,38,41,47-49H,5-15,18H2,1-4H3,(H,32,39)(H,33,45)(H,34,44)/b19-16+,20-17+

InChI Key

XQOVEZMAFQKFSK-VQZJLROISA-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
Alternaria longipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Dioxopiperazine
2,5-dioxopiperazine
Fatty acid ester
1,4-diazinane
Piperazine
Fatty acyl
Acetohydroxamic acid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
1,2-diol
Hydroxamic acid
Lactam
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.46	ALOGPS
logP	-2.9	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	2.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	286.15 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	177.84 m³·mol⁻¹	ChemAxon
Polarizability	72.36 Å³	ChemAxon
Number of Rings	1	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

78444042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid (NP0163159)

MOL for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

3D MOL for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

3D SDF for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

3D-SDF for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

PDB for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

3D PDB for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

SMILES for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

INCHI for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

Structure for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)

3D Structure for NP0163159 (n-(1-{[(3e)-4-{[3-(3,6-dihydroxy-5-{3-[(2e)-n,4,5-trihydroxy-3-methylpent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](hydroxy)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-(n-hydroxyacetamido)-1-oxopentan-2-yl)ethanimidic acid)