BioLiP

PDB

BioLiP

PDB CCD ID:

P0X

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl N3 O3

InChI:

InChI=1S/C20H16ClN3O3/c21-13-4-3-5-14(10-13)24-9-8-23(12-19(24)26)20(27)16-11-18(25)22-17-7-2-1-6-15(16)17/h1-7,10-11H,8-9,12H2,(H,22,25)

InChIKey:

BJJZCSKOWCBJFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C1=CC(=O)Nc2ccccc21)N1CC(=O)N(CC1)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C(=O)C3)c4cccc(c4)Cl
CACTVS 3.385	Clc1cccc(c1)N2CCN(CC2=O)C(=O)C3=CC(=O)Nc4ccccc34

Name:

4-[4-(3-chlorophenyl)-3-oxopiperazine-1-carbonyl]quinolin-2(1H)-one

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).