BioLiP

PDB

BioLiP

PDB CCD ID:

2XQ

Number of entries in BioLiP:

Chemical formula:

C25 H23 F3 N2 O3

InChI:

InChI=1S/C25H23F3N2O3/c1-16-22(15-32-21-9-8-18(26)24(27)25(21)28)33-20-7-2-6-19(23(16)20)31-12-4-11-30-14-17-5-3-10-29-13-17/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3

InChIKey:

FKIAZUIISXQFHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc4ccc(OCc3oc2cccc(OCCCNCc1cccnc1)c2c3C)c(F)c4F
OpenEye OEToolkits 1.9.2	Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)F)F
CACTVS 3.385	Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13

Name:

3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

ChEMBL:

CHEMBL347048

ZINC:

ZINC000001909570

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).