BioLiP

PDB

BioLiP

PDB CCD ID:

XE9

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N4

InChI:

InChI=1S/C20H21ClN4/c21-18-12-17-11-16(15-3-1-2-14(10-15)13-22)4-5-19(17)24-20(18)25-8-6-23-7-9-25/h1-5,10-12,23H,6-9,13,22H2

InChIKey:

PMBAQAZUQBDHLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1cccc(c1)c2ccc3nc(N4CCNCC4)c(Cl)cc3c2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)c2ccc3c(c2)cc(c(n3)N4CCNCC4)Cl)CN

Name:

[3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine

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).