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- ChemComp-F8S: 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: F8S
NameName: 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
Synonyms: 7-[1,1-bis(oxidanylidene)thian-4-yl Analog of Amlexanox

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Chemical information

Composition
Formula: C18H16N2O6S / Number of atoms: 43 / Formula weight: 388.394 / Formal charge: 0
Others

6cq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F8S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CQ5
History
Create componentMar 15, 2018
Initial releaseDec 5, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c4(c(cc3c(Oc1c(cc(cc1)C2CCS(CC2)(=O)=O)C3=O)n4)C(O)=O)N
CACTVS 3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4
OpenEye OEToolkits 2.0.6c1cc2c(cc1C3CCS(=O)(=O)CC3)C(=O)c4cc(c(nc4O2)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4
OpenEye OEToolkits 2.0.6c1cc2c(cc1C3CCS(=O)(=O)CC3)C(=O)c4cc(c(nc4O2)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H16N2O6S/c19-16-13(18(22)23)8-12-15(21)11-7-10(1-2-14(11)26-17(12)20-16)9-3-5-27(24,25)6-4-9/h1-2,7-9H,3-6H2,(H2,19,20)(H,22,23)

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InChIKey

InChI 1.03YLXHHSZCWBYDQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.62-azanyl-7-[1,1-bis(oxidanylidene)thian-4-yl]-5-oxidanylidene-chromeno[2,3-b]pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6cq5:
TBK1 in Complex with Sulfone Analog of Amlexanox

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