BioLiP

PDB

BioLiP

PDB CCD ID:

JEH

Number of entries in BioLiP:

Chemical formula:

C27 H31 N7

InChI:

InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)

InChIKey:

ZLJXHHAUABPXJM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N
CACTVS 3.385	CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2

Name:

5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

ChEMBL:

CHEMBL4567409

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).