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- ChemComp-DBD: 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: DBD
NameName: 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

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Chemical information

Composition
Formula: C18H14N2O9S2 / Number of atoms: 45 / Formula weight: 466.442 / Formal charge: 0
Others

1l8g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DBD / Model coordinates PDB-ID: 1L8G
History
Create componentMar 26, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2COC4=NS(=O)(=O)c3ccccc34
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)OCC3c4c(c(c(s4)NC(=O)C(=O)O)C(=O)O)CCO3

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SMILES CANONICAL

CACTVS 3.341OC(=O)C(=O)Nc1sc2[C@H](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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03MDYIGSPVMWSFEZ-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7S)-2-[(carboxycarbonyl)amino]-7-{[(1,1-dioxido-1,2-benzisothiazol-3-yl)oxy]methyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid
OpenEye OEToolkits 1.5.0(7S)-2-(carboxycarbonylamino)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-5,7-dihydro-4H-thieno[5,4-c]pyran-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1l8g:
Crystal structure of PTP1B complexed with 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

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