BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITO

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl N O2

InChI:

InChI=1S/C16H12ClNO2/c17-10-4-3-5-11(8-10)18-16(20)14-9-15(19)13-7-2-1-6-12(13)14/h1-8,14H,9H2,(H,18,20)/t14-/m1/s1

InChIKey:

RFLUKYBYMRHLOS-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(CC2=O)C(=O)Nc3cccc(c3)Cl
CACTVS 3.385	Clc1cccc(NC(=O)[C@@H]2CC(=O)c3ccccc23)c1
CACTVS 3.385	Clc1cccc(NC(=O)[CH]2CC(=O)c3ccccc23)c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@@H](CC2=O)C(=O)Nc3cccc(c3)Cl

Name:

(1~{R})-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide;
(1R)-N-(3-chlorophenyl)-3-oxo-indane-1-carboxamide

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).