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- ChemComp-0CP: 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0CP
NameName: 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one
Commentinhibitor*YM

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Chemical information

Composition
Formula: C18H24N2O3 / Number of atoms: 47 / Formula weight: 316.395 / Formal charge: 0
Others

3kkt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0CP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KKT
History
Create componentNov 11, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.352COc1ccc(cc1O[CH]2C[CH]3CC[CH]2C3)C4CNC(=O)NC4
OpenEye OEToolkits 1.7.0COc1ccc(cc1OC2CC3CCC2C3)C4CNC(=O)NC4

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SMILES CANONICAL

CACTVS 3.352COc1ccc(cc1O[C@H]2C[C@@H]3CC[C@H]2C3)C4CNC(=O)NC4
OpenEye OEToolkits 1.7.0COc1ccc(cc1O[C@H]2C[C@@H]3CC[C@H]2C3)C4CNC(=O)NC4

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InChI

InChI 1.03InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1

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InChIKey

InChI 1.03LITNEAPWQHVPOK-FFSVYQOJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.15-[3-[[(1R,4S,5S)-5-bicyclo[2.2.1]heptanyl]oxy]-4-methoxy-phenyl]-1,3-diazinan-2-one

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PDB entries

Showing all 1 items

PDB-3kkt:
Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509.

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