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BioLiP

PDB CCD ID: DBD
Number of entries in BioLiP: 1
Chemical formula: C18 H14 N2 O9 S2
InChI: InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1
InChIKey: MDYIGSPVMWSFEZ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NS2(=O)=O)OCC3c4c(c(c(s4)NC(=O)C(=O)O)C(=O)O)CCO3
CACTVS 3.341OC(=O)C(=O)Nc1sc2[CH](COC3=N[S](=O)(=O)c4ccccc34)OCCc2c1C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NS2(=O)=O)OC[C@H]3c4c(c(c(s4)NC(=O)C(=O)O)C(=O)O)CCO3
CACTVS 3.341OC(=O)C(=O)Nc1sc2[C@H](COC3=N[S](=O)(=O)c4ccccc34)OCCc2c1C(O)=O
ACDLabs 10.04O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2COC4=NS(=O)(=O)c3ccccc34
Name:7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
ChEMBL: CHEMBL577144
DrugBank: DB02827
ZINC: ZINC000001550590
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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