NP-MRD: Showing NP-Card for 4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid (NP0201749)

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Record Information

Version

2.0

Created at

2022-09-04 20:51:04 UTC

Updated at

2022-09-04 20:51:04 UTC

NP-MRD ID

NP0201749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

4-({2-[(1,3-Dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 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-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222512D          

 49 48  0  0  0  0            999 V2000
   -0.8250  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375  -10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750  -11.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -11.4315    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  1  0  0  0  0
  4  5  1  0  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
 14 16  2  0  0  0  0
 16 17  1  4  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  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

114113  0  0  0  0  0  0  0  0999 V2000
   10.2197   -0.6571    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9220   -0.4092    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6760   -1.6490    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563   -0.0344   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -1.1529   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -0.7488   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309   -0.5692   -2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -0.6149   -1.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -0.2776   -1.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3629   -0.5106   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -1.7827   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    0.4839   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    0.5064    0.9893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4707   -0.1807    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.5035    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    0.4646    0.7637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.1528    0.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9530    0.8688    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    1.7193   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    0.8946   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    2.5241   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -0.9520    1.6510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4737   -1.9531    1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.5076    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -2.4077    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -3.0537    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -2.6160   -0.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -2.4630   -0.7277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4356   -3.0536   -2.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -1.0912   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -0.1378   -1.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8263   -0.8289   -0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    0.4755   -0.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6858    0.3678   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6222    1.4636   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4130    2.0726   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0002    2.5592   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398    0.8496    1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0712    1.0176    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8543   -0.1748    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1564   -0.7934    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1496   -0.5031    1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3568   -1.9345    3.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.1318    2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -0.0960    3.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    0.5994    2.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    1.0710   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    1.3756   -3.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    2.1819   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800   -1.7298    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9514   -0.3846    2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3065   -0.0324    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085    0.4441    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098   -1.6531    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0894   -2.5629    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9569   -1.6844   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3407    0.8616   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341    0.1045   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284   -1.4935    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898   -2.0355   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9704    0.1428   -2.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -1.0211   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -2.3842    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153    1.5986    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.8401   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.8819   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9255    0.3980   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    2.4574   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    0.5918   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    1.5707   -3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.0691   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.9910   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    3.5463   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    2.7122    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.2430    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -2.6496    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -2.1631    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.7296    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -3.1972   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557   -3.0297   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -3.4746   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -3.8911   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498   -2.2989   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    0.7760   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    1.1650   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2702   -0.5657   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2971    0.0933   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4165    1.0255   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5706    2.1006   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8178    3.2190   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8595    1.8620    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    0.1000    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7701    0.3129    3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -0.9497    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5891   -1.7285    4.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -1.2027    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -1.0717    3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.1434    4.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.7283    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.0343    3.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    1.6098    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.6238    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    1.0928   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    2.1970   -4.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    0.5302   -4.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 95  1  0
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 39 97  1  0
 40 98  1  0
 40 99  1  0
 43100  1  0
M  END


  Mrv1652309042222512D          

 49 48  0  0  0  0            999 V2000
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    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -11.4315    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  1  0  0  0  0
  4  5  1  0  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
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 14 16  2  0  0  0  0
 16 17  1  4  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  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)CC(O)=NC(C)C(O)=NC(CC(C)C)C(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H65N5O9/c1-18(2)12-13-28(43)39-31(21(7)8)35(49)40-32(22(9)10)34(48)38-24(14-19(3)4)26(41)16-29(44)36-23(11)33(47)37-25(15-20(5)6)27(42)17-30(45)46/h18-27,31-32,41-42H,12-17H2,1-11H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)

> <INCHI_KEY>
JOKUGRFMJJOCQE-UHFFFAOYSA-N

> <FORMULA>
C35H65N5O9

> <MOLECULAR_WEIGHT>
699.931

> <EXACT_MASS>
699.478228693

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
78.03243341753665

> <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-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid

> <JCHEM_LOGP>
5.187765519600534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.582415157595571

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9802413279441557

> <JCHEM_PKA_STRONGEST_BASIC>
4.116301987181342

> <JCHEM_POLAR_SURFACE_AREA>
240.70999999999998

> <JCHEM_REFRACTIVITY>
186.62870000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic 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  C   UNK     0      -1.540 -24.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -24.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770 -25.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770 -22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310 -22.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080 -21.339   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.310 -20.005   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.620 -21.339   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.390 -20.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620 -18.672   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.080 -18.672   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.390 -17.338   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.620 -16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.390 -14.670   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.930 -14.670   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.620 -13.337   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.390 -12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.930 -12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.700 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.930  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240 -10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.080 -10.669   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.390  -9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.080  -8.002   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.390  -6.668   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.080  -5.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       4.620  -2.667   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.700  -2.667   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.010   1.334   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.010  -1.334   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.080 -16.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.310 -17.338   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.310 -14.670   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.930 -20.005   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.700 -18.672   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.700 -21.339   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   13   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    9   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₆₅N₅O₉

Average Mass

699.9310 Da

Monoisotopic Mass

699.47823 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCC(O)=NC(C(C)C)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)CC(O)=NC(C)C(O)=NC(CC(C)C)C(O)CC(O)=O

InChI Identifier

InChI=1S/C35H65N5O9/c1-18(2)12-13-28(43)39-31(21(7)8)35(49)40-32(22(9)10)34(48)38-24(14-19(3)4)26(41)16-29(44)36-23(11)33(47)37-25(15-20(5)6)27(42)17-30(45)46/h18-27,31-32,41-42H,12-17H2,1-11H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)

InChI Key

JOKUGRFMJJOCQE-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain hydroxy acid
Medium-chain fatty acid
Amino fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Hydroxy acid
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.19	ChemAxon
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.71 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	186.63 m³·mol⁻¹	ChemAxon
Polarizability	78.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162995533

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-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid (NP0201749)

MOL for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

3D MOL for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

3D SDF for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

3D-SDF for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

PDB for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

3D PDB for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

SMILES for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

INCHI for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

Structure for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)

3D Structure for NP0201749 (4-({2-[(1,3-dihydroxy-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-4-methylpentylidene)amino]-3-methylbutylidene}amino)-3-methylbutylidene]amino}-6-methylheptylidene)amino]-1-hydroxypropylidene}amino)-3-hydroxy-6-methylheptanoic acid)