BioLiP

PDB

BioLiP

PDB CCD ID:

41O

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N2 O2

InChI:

InChI=1S/C20H17ClN2O2/c21-16-3-1-2-15(12-16)20(25)23-10-8-22(9-11-23)17-5-6-18-14(13-17)4-7-19(18)24/h1-7,12-13H,8-11H2

InChIKey:

MKCKOQTXTLWFTQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cccc(Cl)c1)N4CCN(c3cc2C=CC(=O)c2cc3)CC4
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O
CACTVS 3.385	Clc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4C(=O)C=Cc4c3

Name:

5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one

ZINC:

ZINC000263620749

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).