BioLiP

PDB

BioLiP

PDB CCD ID:

KRJ

Number of entries in BioLiP:

Chemical formula:

C22 H25 N5 O

InChI:

InChI=1S/C22H25N5O/c23-13-18-14-25-21(26-18)22(28)27-20-7-6-17(15-8-10-24-11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,14-15,24H,1-3,5,8-11H2,(H,25,26)(H,27,28)

InChIKey:

XPCQXAQALLRVJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N
OpenEye OEToolkits 1.7.0	c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N

Name:

4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide

ChEMBL:

CHEMBL257154

ZINC:

ZINC000029046735

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).