BioLiP

PDB

BioLiP

PDB CCD ID:

QLC

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl2 N2 O3

InChI:

InChI=1S/C20H18Cl2N2O3/c1-26-8-9-27-19(13-6-7-16(21)17(22)10-13)20(25)24-18-12-23-11-14-4-2-3-5-15(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,24,25)/t19-/m1/s1

InChIKey:

NBMMVUFIILVGST-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCOC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
OpenEye OEToolkits 2.0.7	COCCO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
CACTVS 3.385	COCCO[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
ACDLabs 12.01	Clc1ccc(cc1Cl)C(OCCOC)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	COCCO[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3

Name:

(2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(2-methoxyethoxy)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).