BioLiP

PDB

BioLiP

PDB CCD ID:

T5W

Number of entries in BioLiP:

Chemical formula:

C12 H15 Cl2 N O2 S

InChI:

InChI=1S/C12H15Cl2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)

InChIKey:

BCCNIIUPNMZPKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)NCCS)Oc1cc(cc(c1)Cl)Cl
CACTVS 3.385	CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS

Name:

2-[3,5-bis(chloranyl)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).