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BioLiP

PDB CCD ID: F3W
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N5
InChI: InChI=1S/C23H21N5/c24-12-5-7-16-6-4-8-17(14-16)23-27-20-15-26-22-19(11-13-25-22)21(20)28(23)18-9-2-1-3-10-18/h4-8,11,13-15,18H,1-3,9-10H2,(H,25,26)/b7-5+
InChIKey: JIDRJSPIWPPOBL-FNORWQNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)/C=C/C#N
OpenEye OEToolkits 2.0.6c1cc(cc(c1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C=CC#N
CACTVS 3.385N#C\C=C\c1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
CACTVS 3.385N#CC=Cc1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
Name:(~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile
ChEMBL: CHEMBL4129641
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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