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- ChemComp-994: 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 994
NameName: 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine

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Chemical information

Composition
Formula: C23H22N6O3 / Number of atoms: 54 / Formula weight: 430.459 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 994 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentJul 16, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / ZINC / 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 10.04n1cnc(nc1c3cccnc3Nc2ccccc2)Nc4cc(OC)c(OC)c(OC)c4
CACTVS 3.341COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.341COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Nc2ncnc(n2)c3cccnc3Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C23H22N6O3/c1-30-18-12-16(13-19(31-2)20(18)32-3)28-23-26-14-25-22(29-23)17-10-7-11-24-21(17)27-15-8-5-4-6-9-15/h4-14H,1-3H3,(H,24,27)(H,25,26,28,29)

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InChIKey

InChI 1.03YRSYWYSGZPRSOP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[2-(phenylamino)pyridin-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
OpenEye OEToolkits 1.5.04-(2-phenylazanylpyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine

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PDB entries

Showing all 1 items

PDB-2p2h:
Crystal structure of the VEGFR2 kinase domain in complex with a pyridinyl-triazine inhibitor

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