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- ChemComp-0B3: (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0B3
NameName: (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C14H19N3O / Number of atoms: 37 / Formula weight: 245.32 / Formal charge: 0
Others

3wb4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0B3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WB4
History
Create componentMay 23, 2013
Initial releaseOct 2, 2013
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / 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

ACDLabs 12.01O=C2N(C(=NC(CCc1ccccc1)(C2)C)N)C
CACTVS 3.370CN1C(=O)C[C](C)(CCc2ccccc2)N=C1N
OpenEye OEToolkits 1.7.6CC1(CC(=O)N(C(=N1)N)C)CCc2ccccc2

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SMILES CANONICAL

CACTVS 3.370CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N
OpenEye OEToolkits 1.7.6C[C@]1(CC(=O)N(C(=N1)N)C)CCc2ccccc2

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InChI

InChI 1.03InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m1/s1

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InChIKey

InChI 1.03NHJCZSSEYRWDOJ-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.6(6R)-2-azanyl-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3wb4:
Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one

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