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- ChemComp-K11: N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthal... -

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Basic information

EntryDatabase: PDB chemical components / ID: K11
NameName: N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

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Chemical information

Composition
Formula: C28H20F3N7O / Number of atoms: 59 / Formula weight: 527.5 / Formal charge: 0
Others

3ewh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K11 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EWH
History
Create componentOct 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)c6cc1c(nc(n1)Nc5c2ccccc2c(Oc4ncccc4c3nc(ncc3)NC)cc5)cc6
CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3ccc(Nc4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36
OpenEye OEToolkits 1.5.0CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5[nH]c6cc(ccc6n5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3ccc(Nc4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36
OpenEye OEToolkits 1.5.0CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5[nH]c6cc(ccc6n5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C28H20F3N7O/c1-32-26-34-14-12-21(35-26)19-7-4-13-33-25(19)39-24-11-10-20(17-5-2-3-6-18(17)24)36-27-37-22-9-8-16(28(29,30)31)15-23(22)38-27/h2-15H,1H3,(H,32,34,35)(H2,36,37,38)

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InChIKey

InChI 1.03VIHXUAKPZPXVSW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
OpenEye OEToolkits 1.5.0N-[4-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxynaphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

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PDB entries

Showing all 1 items

PDB-3ewh:
Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor

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