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- ChemComp-358: 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERIDIN-4-YL-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 358
NameName: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one

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Chemical information

Composition
Formula: C26H22Cl2F2N2O / Number of atoms: 55 / Formula weight: 487.368 / Formal charge: 0
Others

1ove

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 358 / Model coordinates PDB-ID: 1OVE
History
Create componentMar 27, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc1ccc(c(F)c1)c2cc(cc3c2CCC(=O)N3c4c(Cl)cccc4Cl)C5CCNCC5
CACTVS 3.341Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)cccc4Cl)C5CCNCC5
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)N2c3cc(cc(c3CCC2=O)c4ccc(cc4F)F)C5CCNCC5)Cl

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)cccc4Cl)C5CCNCC5
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)N2c3cc(cc(c3CCC2=O)c4ccc(cc4F)F)C5CCNCC5)Cl

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InChI

InChI 1.03InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2

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InChIKey

InChI 1.03VXIYTVJEIXMAQF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one
OpenEye OEToolkits 1.5.01-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2-one

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PDB entries

Showing all 1 items

PDB-1ove:
The structure of p38 alpha in complex with a dihydroquinolinone

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