BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6T

Number of entries in BioLiP:

Chemical formula:

C29 H32 F2 N2 O2

InChI:

InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)

InChIKey:

VMLZFUVIKCGATC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C2CCN(CC2)Cc3ccc(cc3)Oc4ccc(c(c4)F)F)NC(=O)C(C)C
CACTVS 3.385	CC(C)C(=O)Nc1ccc(C)c(c1)C2CCN(CC2)Cc3ccc(Oc4ccc(F)c(F)c4)cc3

Name:

~{N}-[3-[1-[[4-[3,4-bis(fluoranyl)phenoxy]phenyl]methyl]piperidin-4-yl]-4-methyl-phenyl]-2-methyl-propanamide;
SNAP-94847

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).