BioLiP

PDB

BioLiP

PDB CCD ID:

XJ9

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl2 N2 O

InChI:

InChI=1S/C17H16Cl2N2O/c1-11-4-12(9-20-8-11)5-17(22)21-3-2-13-6-15(18)16(19)7-14(13)10-21/h4,6-9H,2-3,5,10H2,1H3

InChIKey:

PTVWECVVWMUSOK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1)CC(=O)N2CCc3cc(c(cc3C2)Cl)Cl

Name:

1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone

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).