BioLiP

PDB

BioLiP

PDB CCD ID:

A1L2A

Number of entries in BioLiP:

Chemical formula:

C25 H28 N4 O

InChI:

InChI=1S/C25H28N4O/c1-18-7-8-19(29-15-13-28(2)14-16-29)17-21(18)24(30)27-25(10-11-25)22-9-12-26-23-6-4-3-5-20(22)23/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,27,30)

InChIKey:

LZLUSPLHJLQEPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)NC2(CC2)c3ccnc4c3cccc4)N5CCN(CC5)C
CACTVS 3.385	CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccnc5ccccc45

Name:

2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-(1-quinolin-4-ylcyclopropyl)benzamide

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).