BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5I

Number of entries in BioLiP:

Chemical formula:

C19 H17 F4 N O2

InChI:

InChI=1S/C19H17F4NO2/c1-2-18(25)24-8-7-12-3-4-14(9-13(12)11-24)26-15-5-6-16(17(20)10-15)19(21,22)23/h3-6,9-10H,2,7-8,11H2,1H3

InChIKey:

DTKJDFBXPMKXOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCc2ccc(cc2C1)Oc3ccc(c(c3)F)C(F)(F)F
CACTVS 3.385	CCC(=O)N1CCc2ccc(Oc3ccc(c(F)c3)C(F)(F)F)cc2C1

Name:

1-[7-[3-fluoranyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-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).