BioLiP

PDB

BioLiP

PDB CCD ID:

A1L3K

Number of entries in BioLiP:

Chemical formula:

C25 H23 F3 N2 O

InChI:

InChI=1S/C25H23F3N2O/c1-17(18-6-3-2-4-7-18)29-24(31)30-15-14-23-20(16-30)8-5-9-22(23)19-10-12-21(13-11-19)25(26,27)28/h2-13,17H,14-16H2,1H3,(H,29,31)/t17-/m1/s1

InChIKey:

FDBXVSQDLWMMET-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2
CACTVS 3.385	C[C@H](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4
CACTVS 3.385	C[CH](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2

Name:

~{N}-[(1~{S})-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide

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).