BioLiP

PDB

BioLiP

PDB CCD ID:

YY2

Number of entries in BioLiP:

Chemical formula:

C14 H21 Cl N2 O3

InChI:

InChI=1S/C14H21ClN2O3/c1-14(2,3)17-12(18)8-20-13-10(15)5-9(7-16)6-11(13)19-4/h5-6H,7-8,16H2,1-4H3,(H,17,18)

InChIKey:

HEOFBSUCMHLHRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(CN)cc(Cl)c1OCC(=O)NC(C)(C)C
OpenEye OEToolkits 1.9.2	CC(C)(C)NC(=O)COc1c(cc(cc1Cl)CN)OC
ACDLabs 12.01	Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)CN

Name:

2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide

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).