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- ChemComp-JNK: N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLO... -

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Basic information

EntryDatabase: PDB chemical components / ID: JNK
NameName: N-{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide
Synonyms: 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE

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Chemical information

Composition
Formula: C24H25FN4O2 / Number of atoms: 56 / Formula weight: 420.479 / Formal charge: 0
Others

2exc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JNK / Model coordinates PDB-ID: 2EXC
History
Create componentNov 16, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(Nc3nccc(c2ccnc(Nc1ccc(F)cc1)c2)c3)C4CCC(OC)CC4
CACTVS 3.341CO[CH]1CC[CH](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3
OpenEye OEToolkits 1.5.0COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.341CO[C@H]1CC[C@@H](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3
OpenEye OEToolkits 1.5.0COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-

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InChIKey

InChI 1.03ACGBFWCBVIXTPZ-OQIWPSSASA-N

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SYSTEMATIC NAME

ACDLabs 10.04trans-N-{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide
OpenEye OEToolkits 1.5.0N-[4-[2-[(4-fluorophenyl)amino]pyridin-4-yl]pyridin-2-yl]-4-methoxy-cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-2exc:
Inhibitor complex of JNK3

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