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- ChemComp-6ED: 3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ED
NameName: 3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C20H20F3N5O2 / Number of atoms: 50 / Formula weight: 419.4 / Formal charge: 0
Others

5ivj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IVJ
History
Create componentMar 22, 2016
Initial releaseJul 27, 2016
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 12.01n3c(Nc1c(C(O)=O)ccnc1)c2c(ccc(c2)F)n3CCN4CCC(CC4)(F)F
CACTVS 3.385OC(=O)c1ccncc1Nc2nn(CCN3CCC(F)(F)CC3)c4ccc(F)cc24
OpenEye OEToolkits 2.0.4c1cc2c(cc1F)c(nn2CCN3CCC(CC3)(F)F)Nc4cnccc4C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccncc1Nc2nn(CCN3CCC(F)(F)CC3)c4ccc(F)cc24
OpenEye OEToolkits 2.0.4c1cc2c(cc1F)c(nn2CCN3CCC(CC3)(F)F)Nc4cnccc4C(=O)O

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InChI

InChI 1.03InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)

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InChIKey

InChI 1.03QVELLOOBNULIGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.43-[[1-[2-[4,4-bis(fluoranyl)piperidin-1-yl]ethyl]-5-fluoranyl-indazol-3-yl]amino]pyridine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5ivj:
Linked KDM5A Jmj Domain Bound to the Inhibitor N11 [3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid]

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