BioLiP

PDB

BioLiP

PDB CCD ID:

WF0

Number of entries in BioLiP:

Chemical formula:

C17 H16 Br F4 N O2

InChI:

InChI=1S/C17H16BrF4NO2/c18-13-2-4-16(12(8-13)9-23-5-6-24)25-10-11-1-3-15(19)14(7-11)17(20,21)22/h1-4,7-8,23-24H,5-6,9-10H2

InChIKey:

ITHSFXDGKQYOED-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1COc2ccc(cc2CNCCO)Br)C(F)(F)F)F
CACTVS 3.385	OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F)F

Name:

2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

ChEMBL:

CHEMBL4442615

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).