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- ChemComp-CVQ: 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: CVQ
NameName: 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

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Chemical information

Composition
Formula: C27H24F2N6O4 / Number of atoms: 63 / Formula weight: 534.514 / Formal charge: 0
Others

6f7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CVQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F7B
History
Create componentDec 8, 2017
Initial releaseDec 19, 2018
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

CACTVS 3.385COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
OpenEye OEToolkits 2.0.6COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC

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SMILES CANONICAL

CACTVS 3.385COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
OpenEye OEToolkits 2.0.6COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC

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InChI

InChI 1.03InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)

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InChIKey

InChI 1.03QVOGVAVHOLLLAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

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PDB entries

Showing all 1 items

PDB-6f7b:
Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032

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