NP-MRD: Showing NP-Card for Poststatin (NP0008457)

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Record Information

Version

2.0

Created at

2020-12-09 06:02:35 UTC

Updated at

2021-07-15 17:00:28 UTC

NP-MRD ID

NP0008457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Poststatin

Provided By

NPAtlas

Description

(2S)-2-[[(2R)-2-[[(3S)-3-amino-2-oxopentanoyl]amino]-4-methylpentanoyl]-[(2S,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]amino]-3-methylbutanoic acid, also known as poststatin or valyl-valyl-3-amino-2-oxovaleryl-leucyl-valine, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Poststatin is found in Streptomyces and Streptomyces viridochromogenes MH534-30F3. Poststatin was first documented in 1991 (PMID: 1938618). Based on a literature review very few articles have been published on (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-oxopentanoyl]amino]-4-methylpentanoyl]-[(2S,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]amino]-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119563D          

 85 84  0  0  0  0            999 V2000
   -9.0104    3.1419    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7312    2.6821    0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6368    2.4086   -0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9360    1.3954   -1.2667 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3814    2.1515    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    2.9656    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.9923    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344    0.1835   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.7256    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.5161    0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816   -1.4035    1.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0275   -2.7213    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5444   -2.7382    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -3.5742    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.0820    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.7973    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.5514   -0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.1111   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.6124   -2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.7880   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5981    1.2031    0.9716 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2678    0.2607   -0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4547   -1.1125    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.2517    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6491    0.7719   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -0.2885   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172    1.5372    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4254    2.7620    1.0343 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.6233    0.6617    1.2900 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0829   -0.5525    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638    1.4111    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.5481   -1.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1421   -2.7198   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -3.6249   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.0028   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.8517   -3.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8434   -1.8840   -3.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    0.1961   -2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    2.9497    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1050    2.7080   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9411    4.2410   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762    3.5122    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057    1.8125    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    3.3601   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395    0.6208   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689    1.7766   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.3288    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -0.9526   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -1.5521    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.8347    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -3.2917    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.7331    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -3.2888    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -3.3123    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -3.8454    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -2.8870    3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -4.4220    3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.7550   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.1220    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    0.5556    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.2287   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.5408    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -1.7715   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.0198    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.3792    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    2.2410   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992    1.8408   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    3.5415    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    2.5403    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    0.3222    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -0.9018    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977   -1.4149    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709   -0.3437   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515    1.1805    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604    2.5044    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213    1.1193    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.8689   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -3.8489   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -0.4897   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -1.2581   -4.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -2.4982   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -2.4133   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.8463   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    0.8854   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -0.2747   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  6  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  6  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 20 58  1  6  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  1  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  1  0  0  0
 35 78  1  0  0  0  0
 36 79  1  6  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
M  END

     RDKit          3D

 85 84  0  0  0  0  0  0  0  0999 V2000
   -9.0104    3.1419    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7312    2.6821    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368    2.4086   -0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9360    1.3954   -1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    2.1515    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    2.9656    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.9923    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344    0.1835   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.7256    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.5161    0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816   -1.4035    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -2.7213    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5444   -2.7382    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -3.5742    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.0820    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.7973    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.5514   -0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.1111   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.6124   -2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.7880   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5981    1.2031    0.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    0.2607   -0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4547   -1.1125    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.2517    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    0.7719   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -0.2885   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172    1.5372    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4254    2.7620    1.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    0.6617    1.2900 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0829   -0.5525    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638    1.4111    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.5481   -1.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1421   -2.7198   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -3.6249   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.0028   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.8517   -3.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8434   -1.8840   -3.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    0.1961   -2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    2.9497    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1050    2.7080   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9411    4.2410   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762    3.5122    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057    1.8125    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    3.3601   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395    0.6208   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689    1.7766   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.3288    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -0.9526   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -1.5521    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3949   -3.2917    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.7331    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -3.2888    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -3.3123    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -3.8454    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -2.8870    3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -4.4220    3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.7550   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.1220    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    0.5556    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.2287   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.5408    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -1.7715   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.0198    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.3792    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    2.2410   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992    1.8408   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    3.5415    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    2.5403    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    0.3222    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -0.9018    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977   -1.4149    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709   -0.3437   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515    1.1805    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604    2.5044    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213    1.1193    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.8689   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -3.8489   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -0.4897   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -1.2581   -4.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -2.4982   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -2.4133   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.8463   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    0.8854   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -0.2747   -2.7885 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 17 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 36 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  4 45  1  0
  4 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 20 58  1  6
 21 59  1  0
 21 60  1  0
 22 61  1  6
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 27 67  1  6
 28 68  1  0
 28 69  1  0
 29 70  1  1
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  1
 35 78  1  0
 36 79  1  6
 37 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
M  END


  Mrv1652307012119563D          

 85 84  0  0  0  0            999 V2000
   -9.0104    3.1419    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7312    2.6821    0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6368    2.4086   -0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9360    1.3954   -1.2667 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3814    2.1515    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    2.9656    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.9923    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344    0.1835   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.7256    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.5161    0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816   -1.4035    1.7464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0275   -2.7213    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5444   -2.7382    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -3.5742    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.0820    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.7973    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.5514   -0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.1111   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.6124   -2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.7880   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5981    1.2031    0.9716 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2678    0.2607   -0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4547   -1.1125    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.2517    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6491    0.7719   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -0.2885   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172    1.5372    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4254    2.7620    1.0343 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.6233    0.6617    1.2900 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0829   -0.5525    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638    1.4111    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.5481   -1.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1421   -2.7198   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -3.6249   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.0028   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.8517   -3.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8434   -1.8840   -3.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    0.1961   -2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    2.9497    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1050    2.7080   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9411    4.2410   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762    3.5122    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057    1.8125    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    3.3601   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395    0.6208   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689    1.7766   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.3288    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -0.9526   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -1.5521    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.8347    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -3.2917    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.7331    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -3.2888    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -3.3123    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -3.8454    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -2.8870    3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -4.4220    3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.7550   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.1220    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    0.5556    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.2287   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.5408    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -1.7715   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.0198    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.3792    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    2.2410   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992    1.8408   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    3.5415    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    2.5403    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    0.3222    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -0.9018    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977   -1.4149    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709   -0.3437   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515    1.1805    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604    2.5044    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213    1.1193    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.8689   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -3.8489   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -0.4897   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -1.2581   -4.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -2.4982   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -2.4133   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.8463   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    0.8854   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -0.2747   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  6  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  6  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 20 58  1  6  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  1  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  1  0  0  0
 35 78  1  0  0  0  0
 36 79  1  6  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(N([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H47N5O7/c1-9-16(27)22(33)23(34)30-17(10-12(2)3)24(35)31(21(14(6)7)26(37)38)25(36)20(29)15(8)11-18(32)19(28)13(4)5/h12-17,19-21H,9-11,27-29H2,1-8H3,(H,30,34)(H,37,38)/t15-,16+,17-,19+,20+,21+/m1/s1

> <INCHI_KEY>
UNPBSZUDTFBULK-CZCKBYKRSA-N

> <FORMULA>
C26H47N5O7

> <MOLECULAR_WEIGHT>
541.69

> <EXACT_MASS>
541.347548873

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.44994415281809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(3S)-3-amino-2-oxopentanamido]-N-[(2S,3R,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]-4-methylpentanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.6693257066894731

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.836010645622391

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.303367659191951

> <JCHEM_PKA_STRONGEST_BASIC>
8.233104353286846

> <JCHEM_POLAR_SURFACE_AREA>
215.98

> <JCHEM_REFRACTIVITY>
140.71310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(3S)-3-amino-2-oxopentanamido]-N-[(2S,3R,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]-4-methylpentanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 84  0  0  0  0  0  0  0  0999 V2000
   -9.0104    3.1419    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7312    2.6821    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368    2.4086   -0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9360    1.3954   -1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    2.1515    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    2.9656    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.9923    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344    0.1835   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.7256    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.5161    0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816   -1.4035    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -2.7213    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5444   -2.7382    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -3.5742    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7296    0.7973    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4566   -0.6124   -2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.7880   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5981    1.2031    0.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    0.2607   -0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4547   -1.1125    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.2517    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8351   -0.2885   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4254    2.7620    1.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    0.6617    1.2900 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0829   -0.5525    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638    1.4111    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.5481   -1.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1421   -2.7198   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -3.6249   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.0028   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.8517   -3.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8434   -1.8840   -3.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    0.1961   -2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    2.9497    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1050    2.7080   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9411    4.2410   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762    3.5122    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057    1.8125    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561    3.3601   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395    0.6208   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689    1.7766   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.3288    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -0.9526   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -1.5521    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.8347    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -3.2917    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.7331    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -3.2888    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -3.3123    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -3.8454    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -2.8870    3.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -4.4220    3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.7550   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.1220    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    0.5556    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.2287   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.5408    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -1.7715   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.0198    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.3792    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    2.2410   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992    1.8408   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    3.5415    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    2.5403    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    0.3222    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -0.9018    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977   -1.4149    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709   -0.3437   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515    1.1805    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604    2.5044    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213    1.1193    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.8689   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -3.8489   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -0.4897   -3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -1.2581   -4.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -2.4982   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -2.4133   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.8463   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    0.8854   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -0.2747   -2.7885 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 17 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 36 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  4 45  1  0
  4 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  6
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 29 70  1  1
 30 71  1  0
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 30 73  1  0
 31 74  1  0
 31 75  1  0
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 32 77  1  1
 35 78  1  0
 36 79  1  6
 37 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.010   3.142   0.032  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.731   2.682   0.675  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.637   2.409  -0.303  0.00  0.00           C+0
HETATM    4  N   UNK     0      -6.936   1.395  -1.267  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.381   2.151   0.436  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.004   2.966   1.316  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.540   0.992   0.204  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.934   0.184  -0.685  0.00  0.00           O+0
HETATM    9  N   UNK     0      -3.356   0.726   0.885  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.554  -0.516   0.557  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.682  -1.403   1.746  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.027  -2.721   1.788  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.544  -2.738   1.727  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.548  -3.574   2.952  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.183  -0.082   0.296  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.730   0.797   1.112  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.371  -0.551  -0.768  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.929  -0.111  -1.027  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.457  -0.612  -2.118  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.838   0.788  -0.351  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.598   1.203   0.972  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.268   0.261  -0.537  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.455  -1.113   0.022  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.257   1.252   0.048  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.649   0.772  -0.119  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.835  -0.289  -0.679  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.817   1.537   0.371  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.425   2.762   1.034  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.623   0.662   1.290  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.083  -0.553   0.513  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.864   1.411   1.740  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.966  -1.548  -1.675  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.142  -2.720  -1.918  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.652  -3.625  -2.671  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.116  -3.003  -1.453  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.215  -0.852  -3.040  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.843  -1.884  -3.982  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.255   0.196  -2.803  0.00  0.00           C+0
HETATM   39  H   UNK     0      -9.900   2.950   0.650  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.105   2.708  -0.985  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.941   4.241  -0.111  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.376   3.512   1.338  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.906   1.813   1.313  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.456   3.360  -0.883  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.540   0.621  -0.915  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.269   1.777  -2.184  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.977   1.329   1.613  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.091  -0.953  -0.272  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.810  -1.552   1.922  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.383  -0.835   2.688  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.395  -3.292   0.863  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.113  -1.733   1.703  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.114  -3.289   2.643  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.155  -3.312   0.865  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.589  -3.845   2.691  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.600  -2.887   3.825  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.877  -4.422   3.125  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.853   1.755  -0.979  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.052   2.122   1.149  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.942   0.556   1.716  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.442   0.229  -1.628  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.531  -1.541   0.460  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.900  -1.772  -0.748  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.168  -1.020   0.885  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.085   1.379   1.143  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.181   2.241  -0.415  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.499   1.841  -0.454  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.073   3.542   0.865  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.378   2.540   2.056  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.043   0.322   2.160  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.089  -0.902   0.866  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.398  -1.415   0.636  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.171  -0.344  -0.574  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.052   1.181   2.815  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.660   2.504   1.622  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.721   1.119   1.132  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.963  -1.869  -1.385  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.359  -3.849  -0.940  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.290  -0.490  -3.462  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.444  -1.258  -4.713  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.537  -2.498  -3.409  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.103  -2.413  -4.586  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.094   0.846  -1.941  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.285   0.885  -3.692  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.256  -0.275  -2.789  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4    5   44                                             
CONECT    4    3   45   46                                                  
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   47                                                  
CONECT   10    9   11   15   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   14   51                                             
CONECT   13   12   52   53   54                                             
CONECT   14   12   55   56   57                                             
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   58                                             
CONECT   21   20   59   60                                                  
CONECT   22   20   23   24   61                                             
CONECT   23   22   62   63   64                                             
CONECT   24   22   25   65   66                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   67                                             
CONECT   28   27   68   69                                                  
CONECT   29   27   30   31   70                                             
CONECT   30   29   71   72   73                                             
CONECT   31   29   74   75   76                                             
CONECT   32   17   33   36   77                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   78                                                       
CONECT   36   32   37   38   79                                             
CONECT   37   36   80   81   82                                             
CONECT   38   36   83   84   85                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  168    0
END

RDKit          3D

85 84  0  0  0  0  0  0  0  0999 V2000
   -9.0104    3.1419    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7312    2.6821    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368    2.4086   -0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9360    1.3954   -1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    2.1515    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    2.9656    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    0.9923    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344    0.1835   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.7256    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.5161    0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6816   -1.4035    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -2.7213    1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5444   -2.7382    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -3.5742    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.0820    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.7973    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.5514   -0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.1111   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.6124   -2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4254    2.7620    1.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8765   -4.4220    3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.7550   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.1220    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    0.5556    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.2287   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.5408    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -1.7715   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.0198    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.3792    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    2.2410   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992    1.8408   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    3.5415    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    2.5403    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    0.3222    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -0.9018    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977   -1.4149    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709   -0.3437   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515    1.1805    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604    2.5044    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2854    0.8854   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -0.2747   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 38 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[[(2R)-2-[[(3S)-3-Amino-2-oxopentanoyl]amino]-4-methylpentanoyl]-[(2S,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]amino]-3-methylbutanoate	Generator
Poststatin	MeSH
Valyl-valyl-3-amino-2-oxovaleryl-leucyl-valine	MeSH

Chemical Formula

C₂₆H₄₇N₅O₇

Average Mass

541.6900 Da

Monoisotopic Mass

541.34755 Da

IUPAC Name

(2S)-2-[(2R)-2-[(3S)-3-amino-2-oxopentanamido]-N-[(2S,3R,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]-4-methylpentanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2R)-2-[(3S)-3-amino-2-oxopentanamido]-N-[(2S,3R,6S)-2,6-diamino-3,7-dimethyl-5-oxooctanoyl]-4-methylpentanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](N)C(=O)C(=O)N[C@H](CC(C)C)C(=O)N([C@@H](C(C)C)C(O)=O)C(=O)[C@@H](N)C(C)CC(=O)[C@@H](N)C(C)C

InChI Identifier

InChI=1S/C26H47N5O7/c1-9-16(27)22(33)23(34)30-17(10-12(2)3)24(35)31(21(14(6)7)26(37)38)25(36)20(29)15(8)11-18(32)19(28)13(4)5/h12-17,19-21H,9-11,27-29H2,1-8H3,(H,30,34)(H,37,38)/t15?,16-,17+,19-,20-,21-/m0/s1

InChI Key

UNPBSZUDTFBULK-CZCKBYKRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	1938618
Streptomyces viridochromogenes MH534-30F3	Bacteria	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
Valine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Carboxylic acid imide, n-substituted
N-acyl-amine
Gamma-aminoketone
Fatty amide
Dicarboximide
Carboxylic acid imide
Alpha-aminoketone
Amino acid
Secondary carboxylic acid amide
Ketone
Carboxamide group
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	-1.4	ALOGPS
logP	-0.67	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.98 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	140.71 m³·mol⁻¹	ChemAxon
Polarizability	59.45 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

NPAtlas ID

NPA020653

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

144117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nagai M, Ogawa K, Muraoka Y, Naganawa H, Aoyagi T, Takeuchi T: Poststatin, a new inhibitor of prolyl endopeptidase, produced by Streptomyces viridochromogenes MH534-30F3. II. Structure determination and inhibitory activities. J Antibiot (Tokyo). 1991 Sep;44(9):956-61. doi: 10.7164/antibiotics.44.956. [PubMed:1938618 ]

Showing NP-Card for Poststatin (NP0008457)

MOL for NP0008457 (Poststatin)

3D MOL for NP0008457 (Poststatin)

3D SDF for NP0008457 (Poststatin)

3D-SDF for NP0008457 (Poststatin)

PDB for NP0008457 (Poststatin)

3D PDB for NP0008457 (Poststatin)

SMILES for NP0008457 (Poststatin)

INCHI for NP0008457 (Poststatin)

Structure for NP0008457 (Poststatin)

3D Structure for NP0008457 (Poststatin)