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- ChemComp-KAV: N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimida... -

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Basic information

EntryDatabase: PDB chemical components / ID: KAV
NameName: N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide

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Chemical information

Composition
Formula: C23H19F3N6O2 / Number of atoms: 53 / Formula weight: 468.431 / Formal charge: 0
Others

6n3l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KAV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N3L
History
Create componentNov 16, 2018
Initial releaseOct 9, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(ccc(cc1)C(F)(F)F)Nc5n(C)c4c(cc(Oc3cc(NC(C2CC2)=O)ncn3)cc4)n5
CACTVS 3.385Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC(=O)C5CC5)ncn4)ccc13
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4cc(ncn4)NC(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.385Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC(=O)C5CC5)ncn4)ccc13
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4cc(ncn4)NC(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C23H19F3N6O2/c1-32-18-9-8-16(34-20-11-19(27-12-28-20)31-21(33)13-2-3-13)10-17(18)30-22(32)29-15-6-4-14(5-7-15)23(24,25)26/h4-13H,2-3H2,1H3,(H,29,30)(H,27,28,31,33)

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InChIKey

InChI 1.03YGSUBARKRPZWKJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide
OpenEye OEToolkits 2.0.6~{N}-[6-[1-methyl-2-[[4-(trifluoromethyl)phenyl]amino]benzimidazol-5-yl]oxypyrimidin-4-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-6n3l:
Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents

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