BioLiP

PDB

BioLiP

PDB CCD ID:

68T

Number of entries in BioLiP:

Chemical formula:

C23 H21 N O7 S2

InChI:

InChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)

InChIKey:

GFHHFWCGCHIDBF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO
CACTVS 3.385	COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
ACDLabs 12.01	c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC

Name:

5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide

ChEMBL:

CHEMBL3808633

ZINC:

ZINC000584904702

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).