BioLiP

PDB

BioLiP

PDB CCD ID:

G8U

Number of entries in BioLiP:

Chemical formula:

C20 H15 Cl F3 N O4

InChI:

InChI=1S/C20H15ClF3NO4/c1-11-18(21)19(27)17(16(10-26)25-11)12-5-7-13(8-6-12)28-14-3-2-4-15(9-14)29-20(22,23)24/h2-9,26H,10H2,1H3,(H,25,27)

InChIKey:

YYKKTOLSPFTXSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(c(c(n1)CO)c2ccc(cc2)Oc3cccc(c3)OC(F)(F)F)O)Cl
ACDLabs 12.01	Clc1c(O)c(c(nc1C)CO)c3ccc(Oc2cccc(OC(F)(F)F)c2)cc3
CACTVS 3.385	Cc1nc(CO)c(c(O)c1Cl)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2

Name:

3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol

ZINC:

ZINC000145009085

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).