NP-MRD: Showing NP-Card for Trichoguizaibol J (NP0333502)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-06-25 10:41:51 UTC

Updated at

2024-09-03 04:22:43 UTC

NP-MRD ID

NP0333502

Natural Product DOI

https://doi.org/10.57994/2956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoguizaibol J

Description

Based on a literature review very few articles have been published on Trichoguizaibol J.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092313162D          

124124  0  0  1  0            999 V2000
  -27.1605   16.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3356   16.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9094   16.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9370   17.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1122   17.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0962   16.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1281   18.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2873   17.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8887   18.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0639   18.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -22.6376   17.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0363   17.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6652   19.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8404   19.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4418   19.9510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -21.8680   20.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6169   19.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2183   20.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3934   20.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3775   19.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4094   21.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7030   21.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5686   20.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1700   21.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3451   21.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3292   20.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3611   22.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6547   22.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5203   21.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1217   22.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2968   22.2135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8982   22.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0733   22.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6747   23.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1009   24.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8499   23.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8706   21.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2692   20.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8430   20.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5494   19.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1366   20.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4143   20.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4168   19.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5919   19.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1657   18.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5643   17.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1381   17.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5367   16.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2590   16.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8144   16.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9354   15.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5091   15.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9078   14.3797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.7326   14.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4815   13.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8802   12.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4539   12.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1603   11.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7476   12.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0277   11.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4263   10.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0001   10.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7065    9.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2938   10.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5739    9.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9725    8.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6225    7.9338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8123    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5423    6.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7322    6.8425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4621    6.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520    5.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3819    5.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1615    4.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6024    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1119    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3018    4.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0317    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8113    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2522    3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617    2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    2.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    1.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2216    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0317    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5718    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3819    0.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3018   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    0.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.6061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5211   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    2.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3018    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520    3.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0022    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1921    7.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4621    8.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2723    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    8.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7420    8.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2248    7.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9471    7.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7912    8.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7491    9.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2029   11.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6567   13.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7602   15.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3892   17.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3409   18.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9422   19.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3685   20.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1174   19.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8154   18.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0457   21.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0941   20.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1424   20.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1907   19.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0915   19.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8611   17.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 66  1  0  0  0  0
 67 68  1  6  0  0  0
 68 69  1  0  0  0  0
 70 69  1  6  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 83 82  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  2  0  0  0  0
 83 89  1  0  0  0  0
 89 90  1  0  0  0  0
 91 90  1  1  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 92 94  1  0  0  0  0
 91 95  1  0  0  0  0
 95 96  1  0  0  0  0
 89 97  2  0  0  0  0
 81 98  2  0  0  0  0
 76 99  2  0  0  0  0
 71100  2  0  0  0  0
 70101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
 68105  2  0  0  0  0
 67106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
 66108  1  0  0  0  0
 65109  2  0  0  0  0
 60110  2  0  0  0  0
 55111  2  0  0  0  0
 51112  2  0  0  0  0
 46113  2  0  0  0  0
 45114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
115117  1  0  0  0  0
 43118  2  0  0  0  0
 37119  2  0  0  0  0
 29120  2  0  0  0  0
 23121  2  0  0  0  0
 17122  2  0  0  0  0
 13123  2  0  0  0  0
  8124  2  0  0  0  0
M  END


  Mrv2104 03092313162D          

124124  0  0  1  0            999 V2000
  -27.1605   16.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3356   16.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9094   16.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9370   17.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1122   17.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0962   16.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.1281   18.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2873   17.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8887   18.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0639   18.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -22.6376   17.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0363   17.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6652   19.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8404   19.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4418   19.9510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -21.8680   20.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6169   19.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2183   20.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3934   20.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3775   19.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4094   21.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7030   21.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5686   20.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1700   21.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3451   21.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3292   20.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3611   22.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6547   22.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5203   21.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1217   22.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2968   22.2135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8982   22.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0733   22.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6747   23.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1009   24.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8499   23.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8706   21.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2692   20.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8430   20.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5494   19.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1366   20.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4143   20.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4168   19.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5919   19.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1657   18.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5643   17.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1381   17.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5367   16.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2590   16.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8144   16.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9354   15.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5091   15.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9078   14.3797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.7326   14.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4815   13.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8802   12.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4539   12.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1603   11.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7476   12.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0277   11.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4263   10.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0001   10.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7065    9.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2938   10.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5739    9.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9725    8.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6225    7.9338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8123    7.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5423    6.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7322    6.8425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4621    6.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520    5.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3819    5.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1615    4.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6024    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1119    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3018    4.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0317    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8113    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2522    3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617    2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    2.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    1.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2216    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0317    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5718    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3819    0.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3018   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    0.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.6061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5211   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    2.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3018    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520    3.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0022    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1921    7.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4621    8.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2723    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    8.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7420    8.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2248    7.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9471    7.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7912    8.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7491    9.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2029   11.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6567   13.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7602   15.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3892   17.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3409   18.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9422   19.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3685   20.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1174   19.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8154   18.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0457   21.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0941   20.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1424   20.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1907   19.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0915   19.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8611   17.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 66  1  0  0  0  0
 67 68  1  6  0  0  0
 68 69  1  0  0  0  0
 70 69  1  6  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 83 82  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  2  0  0  0  0
 83 89  1  0  0  0  0
 89 90  1  0  0  0  0
 91 90  1  1  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 92 94  1  0  0  0  0
 91 95  1  0  0  0  0
 95 96  1  0  0  0  0
 89 97  2  0  0  0  0
 81 98  2  0  0  0  0
 76 99  2  0  0  0  0
 71100  2  0  0  0  0
 70101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
 68105  2  0  0  0  0
 67106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
 66108  1  0  0  0  0
 65109  2  0  0  0  0
 60110  2  0  0  0  0
 55111  2  0  0  0  0
 51112  2  0  0  0  0
 46113  2  0  0  0  0
 45114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
115117  1  0  0  0  0
 43118  2  0  0  0  0
 37119  2  0  0  0  0
 29120  2  0  0  0  0
 23121  2  0  0  0  0
 17122  2  0  0  0  0
 13123  2  0  0  0  0
  8124  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333502

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O22/c1-28-80(25,98-61(112)49(34-36-56(84)107)90-71(122)81(26,29-2)101-72(123)82(27,30-3)97-58(109)45(10)85-60(111)53(41-104)92-66(117)74(13,14)93-47(12)105)70(121)91-51(39-43(6)7)63(114)95-75(15,16)65(116)86-46(11)57(108)94-77(19,20)69(120)100-79(23,24)73(124)102-37-31-32-54(102)64(115)87-50(38-42(4)5)62(113)96-78(21,22)68(119)99-76(17,18)67(118)89-48(33-35-55(83)106)59(110)88-52(40-103)44(8)9/h42-46,48-54,103-104H,28-41H2,1-27H3,(H2,83,106)(H2,84,107)(H,85,111)(H,86,116)(H,87,115)(H,88,110)(H,89,118)(H,90,122)(H,91,121)(H,92,117)(H,93,105)(H,94,108)(H,95,114)(H,96,113)(H,97,109)(H,98,112)(H,99,119)(H,100,120)(H,101,123)/t45-,46+,48-,49+,50+,51+,52-,53+,54-,80?,81?,82?/m0/s1

> <INCHI_KEY>
QFMWHRYTADTUTH-OIKOZCAWSA-N

> <FORMULA>
C82H144N20O22

> <MOLECULAR_WEIGHT>
1762.172

> <EXACT_MASS>
1761.076406357

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
268

> <JCHEM_AVERAGE_POLARIZABILITY>
186.55283613027513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pentanediamide

> <JCHEM_LOGP>
-4.437217537666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.734237663576753

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.355641042783885

> <JCHEM_POLAR_SURFACE_AREA>
641.6500000000002

> <JCHEM_REFRACTIVITY>
450.9220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  O   UNK     0     -50.700  31.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -49.160  31.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -48.364  30.411   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -48.416  33.078   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -46.876  33.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -46.846  31.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -46.906  34.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -45.336  33.137   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -44.592  34.486   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -43.053  34.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -42.257  33.197   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -43.001  31.849   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -42.308  35.864   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -40.769  35.894   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -40.025  37.242   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -40.820  38.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -38.485  37.272   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -37.741  38.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -36.201  38.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -36.171  37.110   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -36.231  40.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -34.912  40.985   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -34.661  38.679   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -33.917  40.028   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -32.378  40.057   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -32.348  38.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -32.407  41.597   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -31.089  42.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -30.838  40.087   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -30.094  41.435   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -28.554  41.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -27.810  42.813   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -26.270  42.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -25.526  44.191   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -26.322  45.510   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0     -23.986  44.221   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -27.758  40.147   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -28.503  38.798   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -27.707  37.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -29.025  36.684   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -26.388  38.275   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -25.040  37.531   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -26.911  36.161   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0     -25.372  36.191   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0     -24.576  34.872   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -25.320  33.524   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0     -24.524  32.205   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -25.269  30.857   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -26.617  31.601   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -23.920  30.113   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -26.013  29.509   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0     -25.217  28.190   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0     -25.961  26.842   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -27.501  26.812   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -25.166  25.523   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0     -25.910  24.175   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0     -25.114  22.857   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -26.433  22.061   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -23.795  23.652   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -24.318  21.538   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0     -25.063  20.190   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0     -24.267  18.871   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -25.585  18.076   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -22.948  19.667   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -23.471  17.553   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0     -24.215  16.204   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0     -23.562  14.810   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -22.050  14.519   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0     -21.546  13.064   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0     -20.033  12.773   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -19.529  11.317   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0     -18.017  11.026   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0     -17.513   9.571   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -18.968   9.067   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -16.058  10.075   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -17.009   8.116   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0     -15.497   7.825   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0     -14.993   6.370   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -16.448   5.866   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -13.537   6.874   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -14.488   4.915   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0     -12.976   4.624   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0     -12.472   3.169   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -13.480   2.004   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -14.993   2.295   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -16.001   1.131   0.000  0.00  0.00           C+0
HETATM   87  N   UNK     0     -17.513   1.422   0.000  0.00  0.00           N+0
HETATM   88  O   UNK     0     -15.497  -0.324   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0     -10.960   2.877   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0     -10.456   1.422   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0      -8.944   1.131   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -8.439  -0.324   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -6.927  -0.615   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -9.448  -1.488   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -7.935   2.295   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      -6.423   2.004   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -9.952   4.042   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -15.497   3.751   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0     -18.017   6.952   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -20.537  10.153   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -19.025  13.937   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -19.529  15.392   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -21.042  15.683   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -18.521  16.556   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0     -21.918  16.053   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0     -24.686  13.757   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0     -26.035  14.502   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0     -25.744  16.014   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0     -21.932  17.582   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -22.779  21.568   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -23.626  25.553   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -27.552  29.479   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0     -26.860  33.494   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0     -23.036  34.902   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0     -22.292  36.250   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0     -23.088  37.569   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0     -20.752  36.280   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0     -27.655  34.813   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0     -26.219  40.176   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0     -30.042  38.769   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0     -33.866  37.361   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0     -37.689  35.953   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0     -43.104  37.182   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0     -44.541  31.819   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9  124                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14  123                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18  122                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24  121                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   25   30  120                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38  119                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   43                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   39   44  118                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46  114                                                  
CONECT   46   45   47  113                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52  112                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56  111                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61  110                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62   66  109                                                  
CONECT   66   65   67  108                                                  
CONECT   67   66   68  106                                                  
CONECT   68   67   69  105                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71  101                                                  
CONECT   71   70   72  100                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75   76                                             
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   73   77   99                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80   81                                             
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   78   82   98                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   89                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   83   90   97                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92   95                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   91   96                                                       
CONECT   96   95                                                            
CONECT   97   89                                                            
CONECT   98   81                                                            
CONECT   99   76                                                            
CONECT  100   71                                                            
CONECT  101   70  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105   68                                                            
CONECT  106   67  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107   66                                                       
CONECT  109   65                                                            
CONECT  110   60                                                            
CONECT  111   55                                                            
CONECT  112   51                                                            
CONECT  113   46                                                            
CONECT  114   45  115                                                       
CONECT  115  114  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115                                                            
CONECT  118   43                                                            
CONECT  119   37                                                            
CONECT  120   29                                                            
CONECT  121   23                                                            
CONECT  122   17                                                            
CONECT  123   13                                                            
CONECT  124    8                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  248    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₂H₁₄₄N₂₀O₂₂

Average Mass

1762.1720 Da

Monoisotopic Mass

1761.07641 Da

IUPAC Name

(2S)-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C82H144N20O22/c1-28-80(25,98-61(112)49(34-36-56(84)107)90-71(122)81(26,29-2)101-72(123)82(27,30-3)97-58(109)45(10)85-60(111)53(41-104)92-66(117)74(13,14)93-47(12)105)70(121)91-51(39-43(6)7)63(114)95-75(15,16)65(116)86-46(11)57(108)94-77(19,20)69(120)100-79(23,24)73(124)102-37-31-32-54(102)64(115)87-50(38-42(4)5)62(113)96-78(21,22)68(119)99-76(17,18)67(118)89-48(33-35-55(83)106)59(110)88-52(40-103)44(8)9/h42-46,48-54,103-104H,28-41H2,1-27H3,(H2,83,106)(H2,84,107)(H,85,111)(H,86,116)(H,87,115)(H,88,110)(H,89,118)(H,90,122)(H,91,121)(H,92,117)(H,93,105)(H,94,108)(H,95,114)(H,96,113)(H,97,109)(H,98,112)(H,99,119)(H,100,120)(H,101,123)/t45-,46+,48-,49+,50+,51+,52-,53+,54-,80?,81?,82?/m0/s1

InChI Key

QFMWHRYTADTUTH-OIKOZCAWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D2O, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
guizhouense		Not Available

Chemical Taxonomy

Classification

Not classified

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	-4.4	ChemAxon
pKa (Strongest Acidic)	11.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	641.65 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	450.92 m³·mol⁻¹	ChemAxon
Polarizability	186.55 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichoguizaibol J (NP0333502)

MOL for NP0333502 (Trichoguizaibol J)

3D MOL for NP0333502 (Trichoguizaibol J)

3D SDF for NP0333502 (Trichoguizaibol J)

3D-SDF for NP0333502 (Trichoguizaibol J)

PDB for NP0333502 (Trichoguizaibol J)

3D PDB for NP0333502 (Trichoguizaibol J)

SMILES for NP0333502 (Trichoguizaibol J)

INCHI for NP0333502 (Trichoguizaibol J)

Structure for NP0333502 (Trichoguizaibol J)

3D Structure for NP0333502 (Trichoguizaibol J)