BioLiP

PDB

BioLiP

PDB CCD ID:

F3W

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)/C=C/C#N
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C=CC#N
CACTVS 3.385	N#C\C=C\c1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
CACTVS 3.385	N#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, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).