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- ChemComp-B00: 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: B00
NameName: 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C14H15N3O / Number of atoms: 33 / Formula weight: 241.288 / Formal charge: 0
Others

3vv6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B00 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VV6
History
Create componentJul 26, 2012
Initial releaseOct 19, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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)C3CC3c2ccccc2
CACTVS 3.370CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccccc3)N
OpenEye OEToolkits 1.7.6CN1C(=O)C=C(N=C1N)C2CC2c3ccccc3

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SMILES CANONICAL

CACTVS 3.370CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N
OpenEye OEToolkits 1.7.6CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3ccccc3

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InChI

InChI 1.03InChI=1S/C14H15N3O/c1-17-13(18)8-12(16-14(17)15)11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H2,15,16)/t10-,11-/m0/s1

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InChIKey

InChI 1.03VTVXXFGROBMFAL-QWRGUYRKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.62-azanyl-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3vv6:
Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one

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