BioLiP

PDB

BioLiP

PDB CCD ID:

OVX

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl N3 O2

InChI:

InChI=1S/C20H16ClN3O2/c21-15-5-3-6-16(10-15)24-9-8-23(13-19(24)25)20(26)18-12-22-11-14-4-1-2-7-17(14)18/h1-7,10-12H,8-9,13H2

InChIKey:

OMBIOAUKLYASJI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(c1)N2CCN(CC2=O)C(=O)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cccc(c4)Cl
ACDLabs 12.01	O=C(c1cncc2ccccc21)N1CC(=O)N(CC1)c1cccc(Cl)c1

Name:

1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-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).