NP-MRD: Showing NP-Card for Trichokonin VIII (NP0351251)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-06-30 13:48:50 UTC

Updated at

2025-10-21 03:41:06 UTC

NP-MRD ID

NP0351251

Natural Product DOI

https://doi.org/10.57994/4242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichokonin VIII

Description

Trichokonin VIII belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Trichokonin VIII was first documented in 2007 (PMID: 17669535). Based on a literature review a small amount of articles have been published on Trichokonin VIII (PMID: 39262131) (PMID: 37252254).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042306592D          

138139  0  0  1  0            999 V2000
   29.7722  -31.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0717  -31.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0991  -30.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3986  -29.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8346  -29.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6982  -29.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7256  -28.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0251  -28.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2974  -28.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0525  -27.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3520  -27.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3794  -26.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2039  -26.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4067  -25.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7063  -24.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7336  -24.1290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4613  -23.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0332  -23.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0605  -22.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3601  -22.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7960  -21.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6597  -21.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6870  -21.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9866  -20.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4225  -20.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5506  -21.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2861  -20.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3135  -19.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6131  -19.0398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8853  -19.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1849  -18.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4572  -19.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4298  -20.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7567  -18.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6404  -18.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9400  -17.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9673  -16.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918  -16.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9946  -16.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2942  -15.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3215  -14.8697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0492  -14.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0766  -13.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7497  -14.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6211  -14.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6484  -13.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9480  -13.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3839  -12.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5121  -13.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476  -12.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2749  -11.9128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5745  -11.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6018  -10.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014  -10.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9287   -9.3918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2283   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2556   -8.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5552   -7.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9911   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8548   -7.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8821   -6.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2311   -5.9282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4385   -6.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8440   -5.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0513   -5.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8532   -6.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4477   -7.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0605   -6.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4569   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6642   -5.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698   -4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -4.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -4.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -3.0680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3140   -3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -2.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -2.9536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3324   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.6104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1526   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -0.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -5.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -4.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -0.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -1.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161   -4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -3.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   -4.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403   -6.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5119   -5.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364   -5.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5652   -5.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270   -7.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1193   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5005   -9.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564   -9.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6838   -8.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9834   -7.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4115   -7.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3295  -10.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5198  -13.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8933  -14.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7223  -15.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1427  -16.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3681  -17.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5584  -20.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9319  -22.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9241  -23.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3054  -24.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1344  -25.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5548  -26.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7802  -27.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9705  -29.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9627  -30.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440  -31.6446    0.0000 O   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 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
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 61  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 65 64  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 65 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 79 78  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 82 81  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 85 84  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
 91 92  2  0  0  0  0
 87 92  1  0  0  0  0
 85 93  1  0  0  0  0
 93 94  1  0  0  0  0
 83 95  2  0  0  0  0
 82 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 98100  2  0  0  0  0
 80101  2  0  0  0  0
 79102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  2  0  0  0  0
 77107  2  0  0  0  0
 75108  1  0  0  0  0
 73109  2  0  0  0  0
 71110  1  0  0  0  0
 69111  2  0  0  0  0
 63112  2  0  0  0  0
 62113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
 61115  1  0  0  0  0
 60116  2  0  0  0  0
 58117  1  0  0  0  0
 56118  2  0  0  0  0
 55119  1  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
120122  1  0  0  0  0
 53123  2  0  0  0  0
 50124  2  0  0  0  0
 45125  2  0  0  0  0
 39126  2  0  0  0  0
 37127  1  0  0  0  0
 35128  2  0  0  0  0
 27129  2  0  0  0  0
 22130  2  0  0  0  0
 20131  1  0  0  0  0
 18132  2  0  0  0  0
 14133  2  0  0  0  0
 12134  1  0  0  0  0
 10135  2  0  0  0  0
  6136  2  0  0  0  0
  4137  1  0  0  0  0
  2138  2  0  0  0  0
M  END


  Mrv2104 01042306592D          

138139  0  0  1  0            999 V2000
   29.7722  -31.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0717  -31.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0991  -30.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3986  -29.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8346  -29.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6982  -29.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7256  -28.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0251  -28.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2974  -28.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0525  -27.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3520  -27.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3794  -26.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2039  -26.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4067  -25.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7063  -24.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7336  -24.1290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4613  -23.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0332  -23.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0605  -22.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3601  -22.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7960  -21.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6597  -21.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6870  -21.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9866  -20.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4225  -20.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5506  -21.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2861  -20.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3135  -19.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6131  -19.0398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8853  -19.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1849  -18.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4572  -19.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4298  -20.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7567  -18.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6404  -18.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9400  -17.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9673  -16.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918  -16.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9946  -16.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2942  -15.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3215  -14.8697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0492  -14.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0766  -13.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7497  -14.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6211  -14.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6484  -13.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9480  -13.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3839  -12.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5121  -13.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476  -12.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2749  -11.9128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5745  -11.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6018  -10.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014  -10.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9287   -9.3918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2283   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2556   -8.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5552   -7.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9911   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8548   -7.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8821   -6.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2311   -5.9282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4385   -6.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8440   -5.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0513   -5.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8532   -6.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4477   -7.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0605   -6.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4569   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6642   -5.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698   -4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -4.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -4.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -3.0680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3140   -3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -2.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -2.9536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3324   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.6104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1526   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -0.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -5.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -4.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -0.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -1.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161   -4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -3.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4977   -5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   -4.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403   -6.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5119   -5.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364   -5.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5652   -5.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270   -7.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1193   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5005   -9.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564   -9.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6838   -8.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9834   -7.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4115   -7.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3295  -10.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5198  -13.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8933  -14.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7223  -15.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1427  -16.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3681  -17.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5584  -20.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9319  -22.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9241  -23.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3054  -24.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1344  -25.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5548  -26.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7802  -27.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9705  -29.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9627  -30.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440  -31.6446    0.0000 O   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 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
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 61  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 65 64  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 65 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 79 78  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 82 81  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 85 84  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
 91 92  2  0  0  0  0
 87 92  1  0  0  0  0
 85 93  1  0  0  0  0
 93 94  1  0  0  0  0
 83 95  2  0  0  0  0
 82 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 98100  2  0  0  0  0
 80101  2  0  0  0  0
 79102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  2  0  0  0  0
 77107  2  0  0  0  0
 75108  1  0  0  0  0
 73109  2  0  0  0  0
 71110  1  0  0  0  0
 69111  2  0  0  0  0
 63112  2  0  0  0  0
 62113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
 61115  1  0  0  0  0
 60116  2  0  0  0  0
 58117  1  0  0  0  0
 56118  2  0  0  0  0
 55119  1  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
120122  1  0  0  0  0
 53123  2  0  0  0  0
 50124  2  0  0  0  0
 45125  2  0  0  0  0
 39126  2  0  0  0  0
 37127  1  0  0  0  0
 35128  2  0  0  0  0
 27129  2  0  0  0  0
 22130  2  0  0  0  0
 20131  1  0  0  0  0
 18132  2  0  0  0  0
 14133  2  0  0  0  0
 12134  1  0  0  0  0
 10135  2  0  0  0  0
  6136  2  0  0  0  0
  4137  1  0  0  0  0
  2138  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C91H151N23O24/c1-46(2)42-57(70(126)109-91(26,27)82(138)114-41-31-34-58(114)71(127)103-63(47(3)4)72(128)111-90(24,25)81(137)113-87(18,19)77(133)101-55(36-39-60(93)118)68(124)100-54(35-38-59(92)117)67(123)98-53(45-115)43-52-32-29-28-30-33-52)99-62(120)44-95-74(130)83(10,11)110-73(129)64(48(5)6)104-79(135)86(16,17)108-69(125)56(37-40-61(94)119)102-78(134)88(20,21)112-80(136)89(22,23)107-66(122)50(8)97-76(132)85(14,15)106-65(121)49(7)96-75(131)84(12,13)105-51(9)116/h28-30,32-33,46-50,53-58,63-64,115H,31,34-45H2,1-27H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,130)(H,96,131)(H,97,132)(H,98,123)(H,99,120)(H,100,124)(H,101,133)(H,102,134)(H,103,127)(H,104,135)(H,105,116)(H,106,121)(H,107,122)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)(H,113,137)/t49-,50-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1

> <INCHI_KEY>
FOLHOVWNPICEKS-NLYZODPJSA-N

> <FORMULA>
C91H151N23O24

> <MOLECULAR_WEIGHT>
1951.346

> <EXACT_MASS>
1950.130232834

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
289

> <JCHEM_AVERAGE_POLARIZABILITY>
204.4593034439298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-(2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide

> <JCHEM_LOGP>
-6.470058879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.755440303643075

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.379866852166069

> <JCHEM_POLAR_SURFACE_AREA>
722.7100000000005

> <JCHEM_REFRACTIVITY>
498.4608000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-(2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  C   UNK     0      55.575 -59.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.267 -58.345   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      54.318 -56.805   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      53.011 -55.992   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.825 -54.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      51.703 -55.178   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      51.754 -53.639   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      50.447 -52.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.088 -53.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.498 -51.286   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      49.190 -50.472   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      49.241 -48.933   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.781 -48.984   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.292 -47.394   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      47.985 -46.580   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      48.036 -45.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.394 -44.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.729 -44.227   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      46.780 -42.688   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      45.472 -41.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.286 -40.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.165 -41.060   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      44.216 -39.521   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      42.908 -38.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.722 -37.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.095 -40.015   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.601 -37.894   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      41.652 -36.355   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      40.344 -35.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.986 -36.266   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.678 -35.453   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.320 -36.178   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      36.269 -37.717   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      35.013 -35.364   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      40.395 -34.002   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      39.088 -33.188   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      39.139 -31.649   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.678 -31.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.190 -30.110   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      37.882 -29.296   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      37.933 -27.757   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.292 -27.031   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.343 -25.492   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.599 -27.845   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.626 -26.943   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      36.677 -25.404   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      35.370 -24.590   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.183 -23.283   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.556 -25.898   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.062 -23.776   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      34.113 -22.237   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      32.806 -21.424   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.857 -19.884   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      31.549 -19.071   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      31.600 -17.531   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.293 -16.718   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      30.344 -15.179   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      29.036 -14.365   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.850 -13.057   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.729 -13.551   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      27.780 -12.012   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      26.565 -11.066   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.085 -11.493   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      23.975 -10.425   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      22.496 -10.852   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.126 -12.347   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.236 -13.415   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.646 -12.774   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      21.386  -9.785   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      19.907 -10.212   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      18.797  -9.144   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      19.865  -8.034   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      17.687  -8.076   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      16.208  -8.503   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      15.098  -7.435   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.166  -6.326   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      13.988  -6.368   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      12.509  -6.795   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      11.399  -5.727   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       9.919  -6.154   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0       8.810  -5.086   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0       7.330  -5.513   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       6.220  -4.446   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0       4.741  -4.873   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0       3.631  -3.805   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.152  -4.232   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.042  -3.164   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -0.438  -3.591   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -1.547  -2.524   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -1.178  -1.029   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       0.302  -0.602   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.412  -1.669   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       2.891  -1.242   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       6.590  -2.951   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       6.960  -7.008   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.481  -7.435   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.111  -8.930   0.000  0.00  0.00           C+0
HETATM   99  N   UNK     0       6.220  -9.998   0.000  0.00  0.00           N+0
HETATM  100  O   UNK     0       3.631  -9.357   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       9.549  -7.649   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      11.769  -4.232   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      13.248  -3.805   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      13.618  -2.310   0.000  0.00  0.00           C+0
HETATM  105  N   UNK     0      12.509  -1.242   0.000  0.00  0.00           N+0
HETATM  106  O   UNK     0      15.098  -1.883   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      14.358  -4.873   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      14.030  -8.545   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      18.057  -6.581   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      17.729 -10.254   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      21.756  -8.290   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      24.715 -12.988   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      27.089  -9.618   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      28.628  -9.669   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      29.055 -11.148   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      26.370 -14.276   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      28.223 -15.672   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      28.934 -17.443   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      32.959 -16.806   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      33.010 -15.267   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      31.702 -14.453   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      34.368 -14.541   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0      34.215 -19.159   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      32.704 -24.502   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      35.268 -27.668   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      40.548 -29.384   0.000  0.00  0.00           O+0
HETATM  127  C   UNK     0      37.600 -31.598   0.000  0.00  0.00           C+0
HETATM  128  O   UNK     0      41.754 -33.276   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      40.242 -38.619   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      42.806 -41.786   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0      44.658 -43.182   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      45.370 -44.953   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      50.651 -46.668   0.000  0.00  0.00           O+0
HETATM  134  C   UNK     0      47.702 -48.882   0.000  0.00  0.00           C+0
HETATM  135  O   UNK     0      51.856 -50.560   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      50.345 -55.903   0.000  0.00  0.00           O+0
HETATM  137  C   UNK     0      52.197 -57.299   0.000  0.00  0.00           C+0
HETATM  138  O   UNK     0      52.909 -59.070   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  138                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6  137                                             
CONECT    5    4                                                            
CONECT    6    4    7  136                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11  135                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14  134                                             
CONECT   13   12                                                            
CONECT   14   12   15  133                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19  132                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22  131                                             
CONECT   21   20                                                            
CONECT   22   20   23  130                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28  129                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36  128                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39  127                                             
CONECT   38   37                                                            
CONECT   39   37   40  126                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46  125                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51  124                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54  123                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56  119                                                  
CONECT   56   55   57  118                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60  117                                             
CONECT   59   58                                                            
CONECT   60   58   61  116                                                  
CONECT   61   60   62  115                                                  
CONECT   62   61   63  113                                                  
CONECT   63   62   64  112                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   65   70  111                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73  110                                             
CONECT   72   71                                                            
CONECT   73   71   74  109                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77  108                                             
CONECT   76   75                                                            
CONECT   77   75   78  107                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80  102                                                  
CONECT   80   79   81  101                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   96                                                  
CONECT   83   82   84   95                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   93                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   87                                                       
CONECT   93   85   94                                                       
CONECT   94   93                                                            
CONECT   95   83                                                            
CONECT   96   82   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   80                                                            
CONECT  102   79  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104                                                            
CONECT  107   77                                                            
CONECT  108   75                                                            
CONECT  109   73                                                            
CONECT  110   71                                                            
CONECT  111   69                                                            
CONECT  112   63                                                            
CONECT  113   62  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114   61                                                       
CONECT  116   60                                                            
CONECT  117   58                                                            
CONECT  118   56                                                            
CONECT  119   55  120                                                       
CONECT  120  119  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120                                                            
CONECT  123   53                                                            
CONECT  124   50                                                            
CONECT  125   45                                                            
CONECT  126   39                                                            
CONECT  127   37                                                            
CONECT  128   35                                                            
CONECT  129   27                                                            
CONECT  130   22                                                            
CONECT  131   20                                                            
CONECT  132   18                                                            
CONECT  133   14                                                            
CONECT  134   12                                                            
CONECT  135   10                                                            
CONECT  136    6                                                            
CONECT  137    4                                                            
CONECT  138    2                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  278    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉₁H₁₅₁N₂₃O₂₄

Average Mass

1951.3460 Da

Monoisotopic Mass

1950.13023 Da

IUPAC Name

(2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-(2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C91H151N23O24/c1-46(2)42-57(70(126)109-91(26,27)82(138)114-41-31-34-58(114)71(127)103-63(47(3)4)72(128)111-90(24,25)81(137)113-87(18,19)77(133)101-55(36-39-60(93)118)68(124)100-54(35-38-59(92)117)67(123)98-53(45-115)43-52-32-29-28-30-33-52)99-62(120)44-95-74(130)83(10,11)110-73(129)64(48(5)6)104-79(135)86(16,17)108-69(125)56(37-40-61(94)119)102-78(134)88(20,21)112-80(136)89(22,23)107-66(122)50(8)97-76(132)85(14,15)106-65(121)49(7)96-75(131)84(12,13)105-51(9)116/h28-30,32-33,46-50,53-58,63-64,115H,31,34-45H2,1-27H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,130)(H,96,131)(H,97,132)(H,98,123)(H,99,120)(H,100,124)(H,101,133)(H,102,134)(H,103,127)(H,104,135)(H,105,116)(H,106,121)(H,107,122)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)(H,113,137)/t49-,50-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1

InChI Key

FOLHOVWNPICEKS-NLYZODPJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma sp. L2-2		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Alanine or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Primary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-6.5	ChemAxon
pKa (Strongest Acidic)	11.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	722.71 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	498.46 m³·mol⁻¹	ChemAxon
Polarizability	204.46 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16174668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Goulart MO, Paulino JM, Silveira NN, Bertonha AF, Berlinck RGS, Santos RA: Isolation and comparative genotoxicity screening of trichokonins VI and VIII on CHO-K1 cells. Drug Chem Toxicol. 2025 May;48(3):521-529. doi: 10.1080/01480545.2024.2389977. Epub 2024 Sep 11. [PubMed:39262131 ]
Winter HL, Flores-Bocanegra L, Cank KB, Crandall WJ, Rotich FC, Tillman MN, Todd DA, Graf TN, Raja HA, Pearce CJ, Oberlies NH, Cech NB: What was old is new again: Phenotypic screening of a unique fungal library yields pyridoxatin, a promising lead against extensively resistant Acinetobacter baumannii (AB5075). Phytochem Lett. 2023 Jun;55:88-96. doi: 10.1016/j.phytol.2023.04.002. Epub 2023 Apr 21. [PubMed:37252254 ]
Song XY, Xie ST, Chen XL, Sun CY, Shi M, Zhang YZ: Solid-state fermentation for Trichokonins production from Trichoderma koningii SMF2 and preparative purification of Trichokonin VI by a simple protocol. J Biotechnol. 2007 Aug 31;131(2):209-15. doi: 10.1016/j.jbiotec.2007.06.012. Epub 2007 Jun 26. [PubMed:17669535 ]
DOI: 10.1021/acsomega.5c05271

Showing NP-Card for Trichokonin VIII (NP0351251)

MOL for NP0351251 (Trichokonin VIII)

3D MOL for NP0351251 (Trichokonin VIII)

3D SDF for NP0351251 (Trichokonin VIII)

3D-SDF for NP0351251 (Trichokonin VIII)

PDB for NP0351251 (Trichokonin VIII)

3D PDB for NP0351251 (Trichokonin VIII)

SMILES for NP0351251 (Trichokonin VIII)

INCHI for NP0351251 (Trichokonin VIII)

Structure for NP0351251 (Trichokonin VIII)

3D Structure for NP0351251 (Trichokonin VIII)