BioLiP

PDB

BioLiP

PDB CCD ID:

A1EGG

Number of entries in BioLiP:

Chemical formula:

C24 H28 F3 N3 O5

InChI:

InChI=1S/C24H28F3N3O5/c1-33-20-11-17(12-21(14-20)34-2)13-22(31)30-9-7-18(8-10-30)29-23(32)28-15-16-3-5-19(6-4-16)35-24(25,26)27/h3-6,11-12,14,18H,7-10,13,15H2,1-2H3,(H2,28,29,32)

InChIKey:

DDXPKIOYYDTQLO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1)OC)CC(=O)N2CCC(CC2)NC(=O)NCc3ccc(cc3)OC(F)(F)F
CACTVS 3.385	COc1cc(CC(=O)N2CCC(CC2)NC(=O)NCc3ccc(OC(F)(F)F)cc3)cc(OC)c1

Name:

1-[1-[2-(3,5-dimethoxyphenyl)ethanoyl]piperidin-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]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).