BioLiP

PDB

BioLiP

PDB CCD ID:

OJ2

Number of entries in BioLiP:

Chemical formula:

C16 H15 F3 N2 O3

InChI:

InChI=1S/C16H15F3N2O3/c17-16(18,19)24-13-6-3-5-12(10-13)20-15(23)21-14-7-2-1-4-11(14)8-9-22/h1-7,10,22H,8-9H2,(H2,20,21,23)

InChIKey:

QYTRNJRTLNCHSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCc1ccccc1NC(=O)Nc2cccc(OC(F)(F)F)c2
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCO)NC(=O)Nc2cccc(c2)OC(F)(F)F

Name:

1-[2-(2-Hydroxy-ethyl)-phenyl]-3-(3-trifluoromethoxy-phenyl)-urea;
1-[2-(2-hydroxyethyl)phenyl]-3-[3-(trifluoromethyloxy)phenyl]urea

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).