NP-MRD: Showing NP-Card for Hirsutellic acid A (NP0006329)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:22:31 UTC

Updated at

2021-07-15 16:54:29 UTC

NP-MRD ID

NP0006329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hirsutellic acid A

Provided By

NPAtlas

Description

Hirsutellic acid A, also known as hirsutellate a, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Hirsutellic acid A is found in Hirsutella. Hirsutellic acid A was first documented in 2006 (PMID: 16643062). Based on a literature review very few articles have been published on Hirsutellic acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119043D          

 78 79  0  0  0  0            999 V2000
   -8.1625   -0.9185    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181   -1.5753    0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6884   -0.5863    1.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9861    0.0360    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -1.4197    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5910   -2.4113    2.1668 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2056   -0.6150    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.4990    2.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.0172    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1493   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.7872    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4104    2.2423    0.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6785    2.7051   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    2.9249   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    3.3903   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    3.6564   -3.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    3.4496   -2.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    2.9852   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    0.1885   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -0.9024   -0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    0.7924    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.1414   -0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7152    0.8845   -1.7894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8837    0.3290   -2.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1914    0.2961   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    1.0481   -3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0327    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.0045    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.1281    0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.3592    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.3545    2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -0.5389    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -1.7563    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.7621    2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -2.5957    1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -3.7288    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -3.7722    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -4.9419    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578    0.1876    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565   -1.3327    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -1.1014   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.0693   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -2.3870    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.1948    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.6743    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    0.9927    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.1919    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -1.9920    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -2.8125    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -1.8579    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -1.2477   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.3495   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    0.2096   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.7239    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    2.7600    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    2.7249    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    2.7396   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.5583   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    4.0232   -4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    3.6551   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.8288   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.6957    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.8701   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    0.8887   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.9553   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.7415   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.8847   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.7253   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7262   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    0.9678   -4.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    2.0826   -3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.5146   -4.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8736   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.6383    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.2701    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -1.9352    4.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -3.7193    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108   -5.3192    2.0789 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  1  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 18 13  1  0  0  0  0
 35 30  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
  4 47  1  0  0  0  0
  5 48  1  6  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  1  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  6  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
   -8.1625   -0.9185    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181   -1.5753    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884   -0.5863    1.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9861    0.0360    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -1.4197    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5910   -2.4113    2.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -0.6150    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.4990    2.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.0172    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1493   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.7872    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4104    2.2423    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    2.7051   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    2.9249   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    3.3903   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    3.6564   -3.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    3.4496   -2.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    2.9852   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    0.1885   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -0.9024   -0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    0.7924    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.1414   -0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7152    0.8845   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    0.3290   -2.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1914    0.2961   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    1.0481   -3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0327    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.0045    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.1281    0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.3592    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.3545    2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -0.5389    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -1.7563    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.7621    2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -2.5957    1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -3.7288    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -3.7722    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -4.9419    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578    0.1876    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565   -1.3327    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -1.1014   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.0693   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -2.3870    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.1948    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.6743    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    0.9927    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.1919    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -1.9920    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -2.8125    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -1.8579    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -1.2477   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.3495   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    0.2096   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.7239    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    2.7600    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    2.7249    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    2.7396   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.5583   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    4.0232   -4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    3.6551   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.8288   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.6957    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.8701   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    0.8887   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.9553   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.7415   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.8847   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.7253   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7262   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    0.9678   -4.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    2.0826   -3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.5146   -4.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8736   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.6383    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.2701    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -1.9352    4.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -3.7193    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108   -5.3192    2.0789 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  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 18 13  1  0
 35 30  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
  4 47  1  0
  5 48  1  6
  6 49  1  0
  6 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  1
 12 55  1  0
 12 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 38 78  1  0
M  END


  Mrv1652307012119043D          

 78 79  0  0  0  0            999 V2000
   -8.1625   -0.9185    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181   -1.5753    0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6884   -0.5863    1.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9861    0.0360    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -1.4197    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5910   -2.4113    2.1668 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2056   -0.6150    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.4990    2.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.0172    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1493   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.7872    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4104    2.2423    0.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6785    2.7051   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    2.9249   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    3.3903   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    3.6564   -3.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    3.4496   -2.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    2.9852   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    0.1885   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -0.9024   -0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    0.7924    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.1414   -0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7152    0.8845   -1.7894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8837    0.3290   -2.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1914    0.2961   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    1.0481   -3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0327    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.0045    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.1281    0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.3592    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.3545    2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -0.5389    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -1.7563    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.7621    2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -2.5957    1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -3.7288    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -3.7722    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -4.9419    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578    0.1876    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565   -1.3327    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -1.1014   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.0693   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -2.3870    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.1948    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.6743    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    0.9927    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.1919    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -1.9920    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -2.8125    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -1.8579    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -1.2477   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.3495   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    0.2096   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.7239    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    2.7600    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    2.7249    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    2.7396   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.5583   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    4.0232   -4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    3.6551   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.8288   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.6957    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.8701   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    0.8887   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.9553   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.7415   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.8847   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.7253   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7262   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    0.9678   -4.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    2.0826   -3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.5146   -4.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8736   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.6383    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.2701    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -1.9352    4.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -3.7193    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108   -5.3192    2.0789 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  1  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 18 13  1  0  0  0  0
 35 30  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
  4 47  1  0  0  0  0
  5 48  1  6  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  1  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  6  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N4O5/c1-6-19(4)25(30)28(36)33(5)24(17-20-12-8-7-9-13-20)27(35)32-23(16-18(2)3)26(34)31-22-15-11-10-14-21(22)29(37)38/h7-15,18-19,23-25H,6,16-17,30H2,1-5H3,(H,31,34)(H,32,35)(H,37,38)/t19-,23+,24-,25+/m1/s1

> <INCHI_KEY>
NBHDIKSJKKZUEO-MNVNNWCQSA-N

> <FORMULA>
C29H40N4O5

> <MOLECULAR_WEIGHT>
524.662

> <EXACT_MASS>
524.299870404

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.08014351904129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-3-phenylpropanamido]-4-methylpentanamido]benzoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
2.2916470765621813

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.52320463379414

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.556965670823637

> <JCHEM_PKA_STRONGEST_BASIC>
8.198819007528092

> <JCHEM_POLAR_SURFACE_AREA>
141.82999999999998

> <JCHEM_REFRACTIVITY>
147.4115

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-3-phenylpropanamido]-4-methylpentanamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
   -8.1625   -0.9185    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181   -1.5753    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884   -0.5863    1.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9861    0.0360    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -1.4197    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5910   -2.4113    2.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -0.6150    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.4990    2.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.0172    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1493   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.7872    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4104    2.2423    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    2.7051   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    2.9249   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    3.3903   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    3.6564   -3.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    3.4496   -2.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    2.9852   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    0.1885   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -0.9024   -0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    0.7924    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.1414   -0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7152    0.8845   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    0.3290   -2.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1914    0.2961   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    1.0481   -3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0327    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.0045    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.1281    0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.3592    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.3545    2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -0.5389    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -1.7563    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.7621    2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -2.5957    1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -3.7288    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -3.7722    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -4.9419    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578    0.1876    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565   -1.3327    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -1.1014   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.0693   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -2.3870    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.1948    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.6743    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    0.9927    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.1919    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -1.9920    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -2.8125    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -1.8579    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -1.2477   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.3495   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    0.2096   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.7239    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    2.7600    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    2.7249    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    2.7396   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.5583   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    4.0232   -4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    3.6551   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.8288   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.6957    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.8701   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    0.8887   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.9553   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.7415   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.8847   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.7253   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7262   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    0.9678   -4.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    2.0826   -3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.5146   -4.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8736   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.6383    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.2701    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -1.9352    4.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -3.7193    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108   -5.3192    2.0789 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  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 18 13  1  0
 35 30  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
  4 47  1  0
  5 48  1  6
  6 49  1  0
  6 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  1
 12 55  1  0
 12 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 38 78  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      -8.162  -0.919   0.693  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.818  -1.575   0.727  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.688  -0.586   1.019  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.986   0.036   2.389  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.422  -1.420   1.079  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.591  -2.411   2.167  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.206  -0.615   1.350  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.766  -0.499   2.546  0.00  0.00           O+0
HETATM    9  N   UNK     0      -2.535   0.017   0.285  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.017  -0.149  -1.049  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.352   0.787   0.568  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.410   2.242   0.303  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.679   2.705  -1.051  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.696   2.925  -1.991  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.950   3.390  -3.271  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.237   3.656  -3.655  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.252   3.450  -2.743  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.972   2.985  -1.474  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.137   0.189  -0.039  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.256  -0.902  -0.650  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.140   0.792   0.044  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.313   0.141  -0.578  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.715   0.885  -1.789  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.884   0.329  -2.516  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.191   0.296  -1.781  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.100   1.048  -3.859  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.322   0.033   0.500  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.421   1.004   1.255  0.00  0.00           O+0
HETATM   29  N   UNK     0       4.111  -1.128   0.643  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.103  -1.359   1.624  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.510  -0.355   2.465  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.519  -0.539   3.424  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.138  -1.756   3.547  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.754  -2.762   2.728  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.741  -2.596   1.759  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.386  -3.729   0.952  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.520  -3.772   0.084  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.086  -4.942   1.150  0.00  0.00           O+0
HETATM   39  H   UNK     0      -8.058   0.188   0.870  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.757  -1.333   1.545  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.696  -1.101  -0.267  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.655  -2.069  -0.241  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.763  -2.387   1.505  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.615   0.195   0.288  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.579  -0.674   2.976  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.497   0.993   2.192  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.004   0.192   2.880  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.341  -1.992   0.150  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.672  -2.813   2.430  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.927  -1.858   2.976  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.140  -1.248  -1.311  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.965   0.350  -1.283  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.294   0.210  -1.821  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.123   0.724   1.700  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.139   2.760   1.011  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.429   2.725   0.619  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.340   2.740  -1.755  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.160   3.558  -3.998  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.432   4.023  -4.667  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.273   3.655  -3.030  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.800   2.829  -0.769  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.327   1.696   0.528  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.987  -0.870  -0.872  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.824   0.889  -2.484  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.929   1.955  -1.514  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.692  -0.742  -2.842  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.176   0.885  -0.840  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.016   0.725  -2.458  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.568  -0.726  -1.580  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.145   0.968  -4.395  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.367   2.083  -3.618  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.932   0.515  -4.374  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.913  -1.874  -0.097  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.085   0.638   2.437  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.822   0.270   4.077  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.931  -1.935   4.285  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.229  -3.719   2.812  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.211  -5.319   2.079  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   47                                             
CONECT    5    3    6    7   48                                             
CONECT    6    5   49   50                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   51   52   53                                             
CONECT   11    9   12   19   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   58                                                  
CONECT   16   15   17   59                                                  
CONECT   17   16   18   60                                                  
CONECT   18   17   13   61                                                  
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   62                                                  
CONECT   22   21   23   27   63                                             
CONECT   23   22   24   64   65                                             
CONECT   24   23   25   26   66                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   70   71   72                                             
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   73                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   75                                                  
CONECT   33   32   34   76                                                  
CONECT   34   33   35   77                                                  
CONECT   35   34   36   30                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   78                                                       
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    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

RDKit          3D

78 79  0  0  0  0  0  0  0  0999 V2000
   -8.1625   -0.9185    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181   -1.5753    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884   -0.5863    1.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9861    0.0360    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -1.4197    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5910   -2.4113    2.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -0.6150    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.4990    2.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.0172    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1493   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.7872    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4104    2.2423    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    2.7051   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    2.9249   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    3.3903   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    3.6564   -3.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    3.4496   -2.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    2.9852   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    0.1885   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -0.9024   -0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    0.7924    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.1414   -0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7152    0.8845   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    0.3290   -2.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1914    0.2961   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    1.0481   -3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0327    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.0045    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.1281    0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.3592    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.3545    2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -0.5389    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -1.7563    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -2.7621    2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -2.5957    1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -3.7288    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201   -3.7722    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -4.9419    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578    0.1876    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565   -1.3327    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -1.1014   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.0693   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -2.3870    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.1948    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.6743    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969    0.9927    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.1919    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -1.9920    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -2.8125    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -1.8579    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -1.2477   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.3495   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    0.2096   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.7239    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    2.7600    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    2.7249    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    2.7396   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.5583   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    4.0232   -4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    3.6551   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.8288   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.6957    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.8701   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    0.8887   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.9553   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.7415   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.8847   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    0.7253   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7262   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    0.9678   -4.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    2.0826   -3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.5146   -4.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8736   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.6383    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.2701    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -1.9352    4.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -3.7193    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108   -5.3192    2.0789 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  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 18 13  1  0
 35 30  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
  4 47  1  0
  5 48  1  6
  6 49  1  0
  6 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  1
 12 55  1  0
 12 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 38 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Hirsutellate a	Generator
2-{[(2S)-2-{[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}benzoate	Generator

Chemical Formula

C₂₉H₄₀N₄O₅

Average Mass

524.6620 Da

Monoisotopic Mass

524.29987 Da

IUPAC Name

2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-3-phenylpropanamido]-4-methylpentanamido]benzoic acid

Traditional Name

2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-3-phenylpropanamido]-4-methylpentanamido]benzoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C29H40N4O5/c1-6-19(4)25(30)28(36)33(5)24(17-20-12-8-7-9-13-20)27(35)32-23(16-18(2)3)26(34)31-22-15-11-10-14-21(22)29(37)38/h7-15,18-19,23-25H,6,16-17,30H2,1-5H3,(H,31,34)(H,32,35)(H,37,38)/t19-,23+,24-,25+/m1/s1

InChI Key

NBHDIKSJKKZUEO-MNVNNWCQSA-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
Hirsutella	NPAtlas	16643062

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
Leucine or derivatives
Isoleucine or derivatives
Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Benzoic acid or derivatives
Benzoic acid
Anilide
N-arylamide
Benzoyl
Fatty acyl
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Fatty amide
Tertiary carboxylic acid amide
Vinylogous amide
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid
Primary amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Amine
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.84	ALOGPS
logP	2.29	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	147.41 m³·mol⁻¹	ChemAxon
Polarizability	58.08 Å³	ChemAxon
Number of Rings	2	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

NPA009405

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9838385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11663650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Thongtan J, Saenboonrueng J, Rachtawee P, Isaka M: An antimalarial tetrapeptide from the entomopathogenic fungus Hirsutella sp. BCC 1528. J Nat Prod. 2006 Apr;69(4):713-4. doi: 10.1021/np050549h. [PubMed:16643062 ]

Showing NP-Card for Hirsutellic acid A (NP0006329)

MOL for NP0006329 (Hirsutellic acid A)

3D MOL for NP0006329 (Hirsutellic acid A)

3D SDF for NP0006329 (Hirsutellic acid A)

3D-SDF for NP0006329 (Hirsutellic acid A)

PDB for NP0006329 (Hirsutellic acid A)

3D PDB for NP0006329 (Hirsutellic acid A)

SMILES for NP0006329 (Hirsutellic acid A)

INCHI for NP0006329 (Hirsutellic acid A)

Structure for NP0006329 (Hirsutellic acid A)

3D Structure for NP0006329 (Hirsutellic acid A)