BioLiP

PDB

BioLiP

PDB CCD ID:

OHZ

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl F3 N2 O3

InChI:

InChI=1S/C16H14ClF3N2O3/c17-11-7-12(9-13(8-11)25-16(18,19)20)21-15(24)22-14-4-2-1-3-10(14)5-6-23/h1-4,7-9,23H,5-6H2,(H2,21,22,24)

InChIKey:

MFPOPEHXGDSREH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCc1ccccc1NC(=O)Nc2cc(Cl)cc(OC(F)(F)F)c2
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCO)NC(=O)Nc2cc(cc(c2)Cl)OC(F)(F)F

Name:

1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea;
1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)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).