BioLiP

PDB

BioLiP

PDB CCD ID:

SNH

Number of entries in BioLiP:

Chemical formula:

C19 H17 N O5 S3

InChI:

InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)

InChIKey:

CMHHNHDPPWDNAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)c1sc(cc1)c2sc(C(O)=O)c(N[S](=O)(=O)c3ccc(C)cc3C)c2
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1)C)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(s3)C(=O)C
ACDLabs 10.04	O=C(O)c2sc(cc2NS(=O)(=O)c1ccc(cc1C)C)c3sc(C(=O)C)cc3

Name:

5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID

DrugBank:

DB08556

ZINC:

ZINC000016051918

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).