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- ChemComp-0B1: 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0B1
NameName: 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C21H21N3O2 / Number of atoms: 47 / Formula weight: 347.41 / Formal charge: 0
Others

3vv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0B1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VV7
History
Create componentJul 26, 2012
Initial releaseOct 19, 2012
Other modificationJun 1, 2020
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 12.01O=C1C=C(N=C(N)N1C)C4CC4c3cccc(c2cccc(OC)c2)c3
CACTVS 3.370COc1cccc(c1)c2cccc(c2)[CH]3C[CH]3C4=CC(=O)N(C)C(=N4)N
OpenEye OEToolkits 1.7.6CN1C(=O)C=C(N=C1N)C2CC2c3cccc(c3)c4cccc(c4)OC

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SMILES CANONICAL

CACTVS 3.370COc1cccc(c1)c2cccc(c2)[C@@H]3C[C@@H]3C4=CC(=O)N(C)C(=N4)N
OpenEye OEToolkits 1.7.6CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3cccc(c3)c4cccc(c4)OC

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InChI

InChI 1.03InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1

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InChIKey

InChI 1.03QECXNBWGUGUPSI-ROUUACIJSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3vv7:
Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one

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