BioLiP

PDB

BioLiP

PDB CCD ID:

T5Z

Number of entries in BioLiP:

Chemical formula:

C13 H18 Br N O3 S

InChI:

InChI=1S/C13H18BrNO3S/c1-13(2,12(16)15-6-7-19)18-9-4-5-10(14)11(8-9)17-3/h4-5,8,19H,6-7H2,1-3H3,(H,15,16)

InChIKey:

QVVVMZSMTQUOMU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)NCCS)Oc1ccc(c(c1)OC)Br
CACTVS 3.385	COc1cc(OC(C)(C)C(=O)NCCS)ccc1Br

Name:

2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide

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).