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- ChemComp-VUA: 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: VUA
NameName: 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C18H24N4 / Number of atoms: 46 / Formula weight: 296.41 / Formal charge: 0
Others

7k41

Type: non-polymer / PDB classification: HETAIN / Three letter code: VUA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K41
History
Create componentSep 15, 2020
Initial releaseJan 13, 2021
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 12.01n2ccc(N1CCC(CC1)C)nc2NCCc3ccccc3
CACTVS 3.385CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2
OpenEye OEToolkits 2.0.7CC1CCN(CC1)c2ccnc(n2)NCCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2
OpenEye OEToolkits 2.0.7CC1CCN(CC1)c2ccnc(n2)NCCc3ccccc3

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InChI

InChI 1.03InChI=1S/C18H24N4/c1-15-9-13-22(14-10-15)17-8-12-20-18(21-17)19-11-7-16-5-3-2-4-6-16/h2-6,8,12,15H,7,9-11,13-14H2,1H3,(H,19,20,21)

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InChIKey

InChI 1.03FAHPWKWHSCNRBO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
OpenEye OEToolkits 2.0.74-(4-methylpiperidin-1-yl)-~{N}-(2-phenylethyl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-7k41:
Bacterial O-GlcNAcase (OGA) with compound

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