BioLiP

PDB

BioLiP

PDB CCD ID:

8Y2

Number of entries in BioLiP:

Chemical formula:

C26 H24 N2 O4 S2

InChI:

InChI=1S/C26H24N2O4S2/c1-2-34(30,31)22-12-10-19(11-13-22)15-24(29)28-25-16-21(18-33-25)23-9-6-14-27-26(23)32-17-20-7-4-3-5-8-20/h3-14,16,18H,2,15,17H2,1H3,(H,28,29)

InChIKey:

RHPSXPWLHPRNOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccccc4
CACTVS 3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccccc4)cc1

Name:

2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide

ChEMBL:

CHEMBL4176822

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).