BioLiP

PDB

BioLiP

PDB CCD ID:

QKR

Number of entries in BioLiP:

Chemical formula:

C17 H10 Cl2 F2 N2 O

InChI:

InChI=1S/C17H10Cl2F2N2O/c18-13-6-5-11(7-14(13)19)17(20,21)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,24)

InChIKey:

RSRGRXAYHCGNSK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Cl)C(F)(F)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)(F)F
CACTVS 3.385	FC(F)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3

Name:

2-(3,4-dichlorophenyl)-2,2-difluoro-N-(isoquinolin-4-yl)acetamide

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).