SEQ2FUN

BioLiP

PDB CCD ID: AL2
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N2 O6 S3
InChI: InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
InChIKey: ZWTSOJQGEWPWGO-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)N2C[CH](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1sc3c(c1)C(O)CN(c2ccc(OC)cc2)S3(=O)=O)N
OpenEye OEToolkits 1.5.0COc1ccc(cc1)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)[N@@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
CACTVS 3.341COc1ccc(cc1)N2C[C@H](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
Name:3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
AL5424
DrugBank: DB01964
ZINC: ZINC000003870877
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).