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- ChemComp-NHJ: 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NHJ
NameName: 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide

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Chemical information

Composition
Formula: C18H14F3N5O / Number of atoms: 41 / Formula weight: 373.332 / Formal charge: 0
Others

4deb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NHJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DEB
History
Create componentJan 25, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3
CACTVS 3.370NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H14F3N5O/c19-18(20,21)12-2-1-3-14(10-12)24-15-8-9-23-17(26-15)25-13-6-4-11(5-7-13)16(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26)

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InChIKey

InChI 1.03WTPGNNPEEJSILJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide
OpenEye OEToolkits 1.7.64-[[4-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-2-yl]amino]benzamide

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PDB entries

Showing all 1 items

PDB-4deb:
Aurora A in complex with RK2-17-01

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