SEQ2FUN

BioLiP

PDB CCD ID: AL6
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N2 O5 S3
InChI: InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
InChIKey: FBBLOSCXOZYUSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cccc(c1)N2C=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0COc1cccc(c1)N2C=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N
ACDLabs 10.04O=S(=O)(c1sc3c(c1)C=CN(c2cccc(OC)c2)S3(=O)=O)N
Name:2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-1,1-DIOXIDE;
AL6528
DrugBank: DB04371
ZINC: ZINC000003870752

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).