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- ChemComp-LI9: 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]AMINO}PYRIM... -

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Basic information

EntryDatabase: PDB chemical components / ID: LI9
NameName: 4-(4-fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one

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Chemical information

Composition
Formula: C27H29FN6O / Number of atoms: 64 / Formula weight: 472.557 / Formal charge: 0
Others

1ywr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LI9 / Model coordinates PDB-ID: 1YWR
History
Create componentMar 21, 2005
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(cc1)C2=C(N(N(C2=O)C3CCNCC3)C)c4nc(ncc4)NC(c5ccccc5)C
CACTVS 3.341C[CH](Nc1nccc(n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(F)cc4)c5ccccc5
OpenEye OEToolkits 1.5.0CC(c1ccccc1)Nc2nccc(n2)C3=C(C(=O)N(N3C)C4CCNCC4)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.341C[C@H](Nc1nccc(n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(F)cc4)c5ccccc5
OpenEye OEToolkits 1.5.0C[C@@H](c1ccccc1)Nc2nccc(n2)C3=C(C(=O)N(N3C)C4CCNCC4)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C27H29FN6O/c1-18(19-6-4-3-5-7-19)31-27-30-17-14-23(32-27)25-24(20-8-10-21(28)11-9-20)26(35)34(33(25)2)22-12-15-29-16-13-22/h3-11,14,17-18,22,29H,12-13,15-16H2,1-2H3,(H,30,31,32)/t18-/m0/s1

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InChIKey

InChI 1.03OYTOWRNFVUUVHK-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(4-fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 1.5.04-(4-fluorophenyl)-1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-piperidin-4-yl-pyrazol-3-one

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PDB entries

Showing all 1 items

PDB-1ywr:
Crystal Structure Analysis of inactive P38 kinase domain in complex with a Monocyclic Pyrazolone Inhibitor

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