BioLiP

PDB

BioLiP

PDB CCD ID:

EKY

Number of entries in BioLiP:

Chemical formula:

C21 H19 F2 N O3

InChI:

InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3

InChIKey:

YSUBLPUJDOWYDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc(c(c1)N)Oc2ccc(cc2)OCc3cc(ccc3F)F
ACDLabs 12.01	Fc1cc(COc2ccc(cc2)Oc2ccc(cc2N)OCC)c(F)cc1
CACTVS 3.385	CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1

Name:

2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline

ChEMBL:

CHEMBL332214

ZINC:

ZINC000001489997

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).