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- ChemComp-ITB: 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: ITB
NameName: 2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-D]isothiazole-4-carboxylic acid 3,3-dioxide
Synonyms: 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID

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Chemical information

Composition
Formula: C14H9NO7S / Number of atoms: 32 / Formula weight: 335.289 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITB
History
Create componentNov 15, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O
CACTVS 3.341OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CN1C(=O)c2c3ccccc3cc(C(O)=O)c2[S]1(=O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)

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InChIKey

InChI 1.03ZTJGXDGAXGWOGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide
OpenEye OEToolkits 1.5.02-(carboxymethyl)-1,3,3-trioxo-naphtho[4,3-d][1,2]thiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2nvd:
Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (2)

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