NP-MRD: Showing NP-Card for (2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid (NP0183933)

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Record Information

Version

2.0

Created at

2022-09-03 22:55:49 UTC

Updated at

2022-09-03 22:55:49 UTC

NP-MRD ID

NP0183933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid

Description

(2R)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic 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 (2R)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200552D          

 54 56  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   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
   -0.7145   -4.5375    0.0000 C   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
   -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 O   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
   -3.5724   -4.5375    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
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   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
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    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
    1.4289   -4.9500    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
    2.8579   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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 O   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  1  1  6  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  4  0  0  0
 22 24  2  0  0  0  0
 25 24  1  1  0  0  0
 25 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
 30 29  1  4  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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  4  0  0  0
 41 43  2  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
    1.2658   -2.7342    2.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.9008    1.2866 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4803   -2.6335    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -1.9562   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -0.7881   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    0.4936   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    1.4928   -0.5374 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117    1.9532    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    1.5583    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.9631   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858    2.5880    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251    2.0624    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5026    2.5839    1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    0.9518   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    0.5012    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930   -0.5165   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5853   -1.1084   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548   -0.7118   -2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523   -1.3128   -3.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803    0.3311   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    0.6466   -1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -1.4424    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.8471   -0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.5704    1.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -1.6870    2.0325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8844   -0.5431    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    0.7639    2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.9671    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    2.1410    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    3.2850    0.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    3.3054   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310    2.1027   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    4.5762   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    5.7672   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533    7.0191   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3485    7.1167   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0607    5.9767   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3616    6.0926   -1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4900    4.7003   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2809    3.6403   -1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -2.9842    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -3.4183    3.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -3.7503    0.9176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -3.7534   -0.3830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9953   -4.4867   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -3.8468   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701   -4.2977   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424   -3.7764   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596   -2.7872   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551   -2.3126   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -2.8606   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -4.4900   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -4.5762   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -5.0100    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -2.2093    3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -3.0700    2.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -0.9703    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -3.5525    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -3.1438    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -2.7592   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -1.8378   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -1.0834   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.5316   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    0.3744    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    0.9700   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878    1.9830    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    3.1495   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561    3.9171    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8144    3.5314    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9921    0.9952    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1779   -0.8354   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   -1.9209   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451   -1.0356   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    1.0710   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -0.2352   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -1.5388    3.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -0.7194    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -0.5806    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.9567    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107    0.6632    3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    1.8914    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    2.8490    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    2.2568   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.1912    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5235    1.5186    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    5.6370    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    7.9113   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    8.1051   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7961    6.9915   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1548    2.6764   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -3.3016    3.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.7683   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -5.5472   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -4.5291   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565   -5.0666    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135   -4.0818    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497   -2.3677   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704   -1.5437   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -2.5055   -3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -5.3822    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  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  0
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 39 33  1  0
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  1 55  1  0
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  4 61  1  0
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 36 88  1  0
 38 89  1  0
 40 90  1  0
 42 91  1  0
 44 92  1  6
 45 93  1  0
 45 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
 50 98  1  0
 51 99  1  0
 54100  1  0
M  END


  Mrv1652309042200552D          

 54 56  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   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
   -0.7145   -4.5375    0.0000 C   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
   -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 O   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
   -3.5724   -4.5375    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
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   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
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    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
    1.4289   -4.9500    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
    2.8579   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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 O   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  1  1  6  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  4  0  0  0
 22 24  2  0  0  0  0
 25 24  1  1  0  0  0
 25 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
 30 29  1  4  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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  4  0  0  0
 41 43  2  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CCCCN=C(O)CN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26-,27+/m0/s1

> <INCHI_KEY>
AQVANOYBWBHIEH-GMQQYTKMSA-N

> <FORMULA>
C37H46N6O11

> <MOLECULAR_WEIGHT>
750.806

> <EXACT_MASS>
750.322456325

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
80.13978939760446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid

> <JCHEM_LOGP>
3.6018583322105027

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.5870387006885815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0361910949814903

> <JCHEM_PKA_STRONGEST_BASIC>
9.416528187947094

> <JCHEM_POLAR_SURFACE_AREA>
307.19

> <JCHEM_REFRACTIVITY>
197.89969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.668  -8.470   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.669  -6.160   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670  -8.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   33   40                                                  
CONECT   40   39                                                            
CONECT   41   25   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   44   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-{[(2S)-2-{[(2S)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoate	Generator

Chemical Formula

C₃₇H₄₆N₆O₁₁

Average Mass

750.8060 Da

Monoisotopic Mass

750.32246 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

N[C@@H](CCCCN=C(O)CN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@@H](CCCCN=C(O)C1=CC=CC(O)=C1O)C(O)=N[C@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C37H46N6O11/c38-25(14-4-6-18-39-30(46)21-41-34(50)24-13-9-17-29(45)32(24)48)35(51)42-26(36(52)43-27(37(53)54)20-22-10-2-1-3-11-22)15-5-7-19-40-33(49)23-12-8-16-28(44)31(23)47/h1-3,8-13,16-17,25-27,44-45,47-48H,4-7,14-15,18-21,38H2,(H,39,46)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,53,54)/t25-,26-,27+/m0/s1

InChI Key

AQVANOYBWBHIEH-GMQQYTKMSA-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
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Amino acid
Amino acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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

163041620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid (NP0183933)

MOL for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D MOL for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D SDF for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D-SDF for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

PDB for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D PDB for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

SMILES for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

INCHI for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

Structure for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)

3D Structure for NP0183933 ((2r)-2-{[(2s)-2-{[(2s)-2-amino-6-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-6-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-phenylpropanoic acid)