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- ChemComp-B02: 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: B02
NameName: 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C21H21N3O / Number of atoms: 46 / Formula weight: 331.411 / Formal charge: 0
Others

3vv8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B02 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VV8
History
Create componentJul 26, 2012
Initial releaseOct 19, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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=C1C=C(N=C(N)N1C)C4CC4c3ccc(c2cccc(c2)C)cc3
CACTVS 3.370CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccc(cc3)c4cccc(C)c4)N
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2ccc(cc2)C3CC3C4=CC(=O)N(C(=N4)N)C

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SMILES CANONICAL

CACTVS 3.370CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccc(cc3)c4cccc(C)c4)N
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2ccc(cc2)[C@@H]3C[C@@H]3C4=CC(=O)N(C(=N4)N)C

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InChI

InChI 1.03InChI=1S/C21H21N3O/c1-13-4-3-5-16(10-13)14-6-8-15(9-7-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1

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InChIKey

InChI 1.03STUBOTPNCNDBOA-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.62-azanyl-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3vv8:
Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one

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