BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENN

Number of entries in BioLiP:

Chemical formula:

C20 H31 Br N2 O2

InChI:

InChI=1S/C20H31BrN2O2/c1-13(2)14-7-8-17(16(21)9-14)25-12-18(24)22-15-10-19(3,4)23-20(5,6)11-15/h7-9,13,15,23H,10-12H2,1-6H3,(H,22,24)

InChIKey:

OTTDLWFVHQYRDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(c(c1)Br)OCC(=O)NC2CC(NC(C2)(C)C)(C)C
CACTVS 3.385	CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1

Name:

2-(2-bromanyl-4-propan-2-yl-phenoxy)-~{N}-(2,2,6,6-tetramethylpiperidin-4-yl)ethanamide

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).