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- ChemComp-EK3: N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: EK3
NameName: N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine

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Chemical information

Composition
Formula: C20H21FN4 / Number of atoms: 46 / Formula weight: 336.406 / Formal charge: 0
Others

4fv0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EK3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FV0
History
Create componentJul 6, 2012
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01Fc4ccc(c1nncc1c3ccnc(NC2CCCCC2)c3)cc4
CACTVS 3.370Fc1ccc(cc1)c2n[nH]cc2c3ccnc(NC4CCCCC4)c3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c(c[nH]n2)c3ccnc(c3)NC4CCCCC4)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(cc1)c2n[nH]cc2c3ccnc(NC4CCCCC4)c3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c(c[nH]n2)c3ccnc(c3)NC4CCCCC4)F

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InChI

InChI 1.03InChI=1S/C20H21FN4/c21-16-8-6-14(7-9-16)20-18(13-23-25-20)15-10-11-22-19(12-15)24-17-4-2-1-3-5-17/h6-13,17H,1-5H2,(H,22,24)(H,23,25)

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InChIKey

InChI 1.03JMLIPRNMUGOAAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine
OpenEye OEToolkits 1.7.6N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-4fv0:
Crystal Structure of the ERK2 complexed with EK3

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