BioLiP

PDB

BioLiP

PDB CCD ID:

XKT

Number of entries in BioLiP:

Chemical formula:

C24 H20 Cl2 F N O

InChI:

InChI=1S/C24H20Cl2FNO/c25-22-9-6-17(13-23(22)26)14-24(29)28-11-10-18-2-1-3-19(21(18)15-28)12-16-4-7-20(27)8-5-16/h1-9,13H,10-12,14-15H2

InChIKey:

QRXFORJVUBYXCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(Cc2cccc3CCN(Cc23)C(=O)Cc4ccc(Cl)c(Cl)c4)cc1
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)Cc3ccc(cc3)F)CN(CC2)C(=O)Cc4ccc(c(c4)Cl)Cl
ACDLabs 12.01	Clc1ccc(cc1Cl)CC(=O)N1Cc2c(cccc2Cc2ccc(F)cc2)CC1

Name:

2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}ethan-1-one

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).