SEQ2FUN

BioLiP

PDB CCD ID: AL1
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N2 O5 S3
InChI: InChI=1S/C13H14N2O5S3/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/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
InChIKey: ICIXQGGQPKFQRL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1sc3c(c1)CCN(c2cccc(OC)c2)S3(=O)=O)N
OpenEye OEToolkits 1.5.0COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N
CACTVS 3.341COc1cccc(c1)N2CCc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
Name:3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
AL7182
ChEMBL: CHEMBL331858
DrugBank: DB02602
ZINC: ZINC000003870866
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).