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- ChemComp-BXW: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BXW
NameName: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid

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Chemical information

Composition
Formula: C9H7NO3S / Number of atoms: 21 / Formula weight: 209.222 / Formal charge: 0
Others

3sos

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BXW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SOS
History
Create componentJul 25, 2011
Other modificationAug 15, 2011
External linksUniChem / ChemSpider / ChemicalBook / PubChem / SureChEMBL / 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 12.01O=C(O)c2ccc1c(SCC(=O)N1)c2
CACTVS 3.370OC(=O)c1ccc2NC(=O)CSc2c1
OpenEye OEToolkits 1.7.2c1cc2c(cc1C(=O)O)SCC(=O)N2

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc2NC(=O)CSc2c1
OpenEye OEToolkits 1.7.2c1cc2c(cc1C(=O)O)SCC(=O)N2

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InChI

InChI 1.03InChI=1S/C9H7NO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)

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InChIKey

InChI 1.03PMIQHWMFUZMWOX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
OpenEye OEToolkits 1.7.23-oxidanylidene-4H-1,4-benzothiazine-7-carboxylic acid

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PDB entries

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PDB-5ru5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000098208711

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