BioLiP

PDB

BioLiP

PDB CCD ID:

A1BDA

Number of entries in BioLiP:

Chemical formula:

C9 H7 Cl O

InChI:

InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2

InChIKey:

MEDSHTHCZIOVPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1Cl)CCC2=O
ACDLabs 14.52 CACTVS 3.385	Clc1ccc2C(=O)CCc2c1

Name:

5-chloro-2,3-dihydro-1H-inden-1-one;
5-chloro-1-indanone

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).