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- ChemComp-G9E: [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9E
NameName: [2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone

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Chemical information

Composition
Formula: C22H21F3N4O3 / Number of atoms: 53 / Formula weight: 446.422 / Formal charge: 0
Others

6hkn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HKN
History
Create componentSep 7, 2018
Initial releaseFeb 27, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3

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InChIKey

InChI 1.03UCMVZMXGBOBQEZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hkn:
Crystal structure of Compound 35 with ERK5

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