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- ChemComp-F8P: 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: F8P
NameName: 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
Synonyms: 7-(4,4-difluorocyclohexyl) Analog of Amlexanox

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Chemical information

Composition
Formula: C19H16F2N2O4 / Number of atoms: 43 / Formula weight: 374.338 / Formal charge: 0
Others

6cq4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F8P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CQ4
History
Create componentMar 15, 2018
Initial releaseDec 5, 2018
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 12.01c4(c(cc3c(Oc2ccc(C1CCC(F)(CC1)F)cc2C3=O)n4)C(O)=O)N
CACTVS 3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CCC(F)(F)CC4
OpenEye OEToolkits 2.0.6c1cc2c(cc1C3CCC(CC3)(F)F)C(=O)c4cc(c(nc4O2)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CCC(F)(F)CC4
OpenEye OEToolkits 2.0.6c1cc2c(cc1C3CCC(CC3)(F)F)C(=O)c4cc(c(nc4O2)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H16F2N2O4/c20-19(21)5-3-9(4-6-19)10-1-2-14-11(7-10)15(24)12-8-13(18(25)26)16(22)23-17(12)27-14/h1-2,7-9H,3-6H2,(H2,22,23)(H,25,26)

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InChIKey

InChI 1.03YBTHXDAXRWKGKS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.62-azanyl-7-[4,4-bis(fluoranyl)cyclohexyl]-5-oxidanylidene-chromeno[2,3-b]pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6cq4:
TBK1 in Complex with Cyclohexyl Analog of Amlexanox

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