BioLiP

PDB

BioLiP

PDB CCD ID:

A1L1N

Number of entries in BioLiP:

Chemical formula:

C19 H17 F4 N O

InChI:

InChI=1S/C19H17F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1

InChIKey:

SBGBAMLYHBLWPL-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F)F
CACTVS 3.385	C[C@@H](F)C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	C[CH](F)C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC(C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F)F

Name:

(2~{R})-2-fluoranyl-1-[7-[4-(trifluoromethyl)phenyl]-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).