BioLiP

PDB

BioLiP

PDB CCD ID:

VKQ

Number of entries in BioLiP:

Chemical formula:

C23 H27 N5 O2

InChI:

InChI=1S/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)

InChIKey:

CEIZJAXIHJZKRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O
OpenEye OEToolkits 2.0.7	CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ccc(nc4)C(=O)NC

Name:

5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide

ChEMBL:

CHEMBL5197101

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).