SEQ2FUN

BioLiP

PDB CCD ID: AL8
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O5 S3
InChI: InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
InChIKey: RMOXCYSVWCHXII-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN[C@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O
CACTVS 3.341CN[CH]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=O)=O)N
OpenEye OEToolkits 1.5.0CN[C@H]1C[N@@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC
OpenEye OEToolkits 1.5.0CNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC
Name:(R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
AL7089A
DrugBank: DB02220
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).