BioLiP

PDB

BioLiP

PDB CCD ID:

AL9

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O5 S3

InChI:

InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

InChIKey:

LRRAIRJIZOLGPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
ACDLabs 10.04	O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2ccc(OC)cc2)N

Name:

N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE;
AL5927

DrugBank:

DB03526

ZINC:

ZINC000002047862

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).