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- ChemComp-2JZ: N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-qu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2JZ
NameName: N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine

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Chemical information

Composition
Formula: C28H26FN7O2 / Number of atoms: 64 / Formula weight: 511.55 / Formal charge: 0
Others

3ha6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2JZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HA6
History
Create componentMay 4, 2009
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 10.04Fc1ccccc1CCNc2nc(nc(n2)Nc3ccc(OC)c(OC)c3)Nc5cc4cccnc4cc5
CACTVS 3.341COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NCCc5ccccc5F

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SMILES CANONICAL

CACTVS 3.341COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NCCc5ccccc5F

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InChI

InChI 1.03InChI=1S/C28H26FN7O2/c1-37-24-12-10-21(17-25(24)38-2)33-28-35-26(31-15-13-18-6-3-4-8-22(18)29)34-27(36-28)32-20-9-11-23-19(16-20)7-5-14-30-23/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)

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InChIKey

InChI 1.03FLCQZZIDGSESAD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
OpenEye OEToolkits 1.5.0N2-(3,4-dimethoxyphenyl)-N6-[2-(2-fluorophenyl)ethyl]-N4-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine

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PDB entries

Showing all 1 items

PDB-3ha6:
Crystal structure of aurora A in complex with TPX2 and compound 10

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