SEQ2FUN

BioLiP

PDB CCD ID: AL3
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N2 O5 S4
InChI: InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1
InChIKey: HHPUQNGRNUOYCD-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(sc1)CN2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
CACTVS 3.341N[S](=O)(=O)c1sc2c(c1)[C@@H](O)CN(Cc3sccc3)[S]2(=O)=O
OpenEye OEToolkits 1.5.0c1cc(sc1)C[N@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
CACTVS 3.341N[S](=O)(=O)c1sc2c(c1)[CH](O)CN(Cc3sccc3)[S]2(=O)=O
ACDLabs 10.04O=S(=O)(c1sc3c(c1)C(O)CN(Cc2sccc2)S3(=O)=O)N
Name:3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
AL5300
DrugBank: DB04089
ZINC: ZINC000003870875
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).