NP-MRD: Showing NP-Card for 4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid (NP0246448)

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Record Information

Version

2.0

Created at

2022-09-07 07:56:12 UTC

Updated at

2022-09-07 07:56:12 UTC

NP-MRD ID

NP0246448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid

Description

4-({2-[(1,3-Dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209562D          

 48 48  0  0  0  0            999 V2000
    4.4270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.1914    0.0000 C   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
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

103103  0  0  0  0  0  0  0  0999 V2000
   -9.1806    4.4517    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987    3.1224    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3706    2.7538    1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3217    2.3428   -0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7443    1.0123   -0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5443    0.8767   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644    1.2604   -2.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    0.4770   -0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -0.0018    0.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3039    0.2595    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5524    0.2189   -0.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.1763   -1.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8502   -2.2902   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -3.5884   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -2.6762    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    0.8922   -1.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6962    2.2559   -0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.5321    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1822    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    2.5816    0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    0.5646    0.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -0.0726    0.9152 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2698   -1.1976   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    0.8048    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    2.0490    1.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.4104    0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573    0.1615    0.5891 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3495    0.3612    1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7400    0.0541    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393    1.0144    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9403    0.7113    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3640   -0.5978    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4577   -1.5706    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1674   -1.2728    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013    1.1102   -0.4909 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2666    0.9538   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3526   -0.3681   -2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -0.5891   -3.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1357   -1.3813   -1.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386   -1.4962    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -2.2586   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013   -1.9326    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7816   -0.0279   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3748    0.0922   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8422   -0.2445    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4368    4.9344    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4570    5.0969   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4903    0.9305    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838    0.8326   -3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0216    1.6211    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201    0.7866   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.0871   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3220   -2.1201   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3796   -0.8380    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8396   -2.5920    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8555    0.5358    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  1  0
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  9 43  1  0
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 40 41  2  0
 36 31  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 15 60  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 14 58  1  0
 14 59  1  0
 13 57  1  6
 11 56  1  0
  9 55  1  1
  7 54  1  0
  5 53  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
 46 97  1  0
 47 98  1  0
 47 99  1  0
 47100  1  0
 48101  1  0
 48102  1  0
 48103  1  0
 43 90  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 18 67  1  6
 19 68  1  0
 20 69  1  0
 20 70  1  0
 22 71  1  0
 24 72  1  1
 25 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  6
 38 86  1  0
 39 87  1  0
 39 88  1  0
 42 89  1  0
M  END


  Mrv1652309072209562D          

 48 48  0  0  0  0            999 V2000
    4.4270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.1914    0.0000 C   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
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(N=C(O)C(N=C(O)C(N=C(C)O)C(C)C)C(C)C)C(O)CC(O)=NC(C)C(O)=NC(CC1=CC=CC=C1)C(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)

> <INCHI_KEY>
MANPMNTVYKVAEV-UHFFFAOYSA-N

> <FORMULA>
C34H55N5O9

> <MOLECULAR_WEIGHT>
677.84

> <EXACT_MASS>
677.399978371

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.81576216018188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid

> <JCHEM_LOGP>
3.770055882307084

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6418008697507216

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.565040305050953

> <JCHEM_PKA_STRONGEST_BASIC>
4.055630714179406

> <JCHEM_POLAR_SURFACE_AREA>
240.70999999999998

> <JCHEM_REFRACTIVITY>
179.19660000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.264  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.357   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      10.574   0.357   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.344   1.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574   3.025   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.034   3.025   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.344   4.358   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.574   5.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034   5.692   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.264   4.358   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.264   7.026   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.724   7.026   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.954   8.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   8.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644   7.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644   9.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954   5.692   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.724   4.358   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.414   5.692   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.644   4.358   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.414   3.025   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.104   4.358   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.334   3.025   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   3.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.104   1.691   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.644   1.691   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       1.334   0.357   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.104  -0.976   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -3.644   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414  -4.977   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.644  -6.311   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104  -6.311   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.644  -0.976   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.414   0.357   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.414  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.954  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.724  -0.976   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.724  -3.644   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.344   7.026   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.574   8.359   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.884   7.026   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.884   1.691   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.654   3.025   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.654   0.357   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    9   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

View in JSmol

Synonyms

Value	Source
4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoate	Generator

Chemical Formula

C₃₄H₅₅N₅O₉

Average Mass

677.8400 Da

Monoisotopic Mass

677.39998 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(N=C(O)C(N=C(O)C(N=C(C)O)C(C)C)C(C)C)C(O)CC(O)=NC(C)C(O)=NC(CC1=CC=CC=C1)C(O)CC(O)=O

InChI Identifier

InChI=1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)

InChI Key

MANPMNTVYKVAEV-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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Gamma amino acid or derivatives
Amphetamine or derivatives
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Branched fatty acid
Beta-hydroxy acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

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

163061279

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid (NP0246448)

MOL for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

3D MOL for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

3D SDF for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

3D-SDF for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

PDB for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

3D PDB for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

SMILES for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

INCHI for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

Structure for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)

3D Structure for NP0246448 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-5-phenylpentanoic acid)