BioLiP

PDB

BioLiP

PDB CCD ID:

WDI

Number of entries in BioLiP:

Chemical formula:

C13 H11 F3 O2

InChI:

InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m0/s1

InChIKey:

GBQFDYLJNZTZOS-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)C1CC(O)=CC(=O)C1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2CC(=CC(=O)C2)O)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H]2CC(=CC(=O)C2)O)C(F)(F)F
CACTVS 3.385	OC1=CC(=O)C[C@H](C1)c2ccc(cc2)C(F)(F)F
CACTVS 3.385	OC1=CC(=O)C[CH](C1)c2ccc(cc2)C(F)(F)F

Name:

(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one

ZINC:

ZINC000002577504

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).