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- ChemComp-CJR: N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: CJR
NameName: N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C12H20N6O / Number of atoms: 39 / Formula weight: 264.327 / Formal charge: 0
Others

6jvt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JVT
History
Create componentApr 24, 2019
Initial releaseOct 28, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3
OpenEye OEToolkits 2.0.6CNc1cc(nc(n1)N)N2CCN(CC2)C3COC3

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SMILES CANONICAL

CACTVS 3.385CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3
OpenEye OEToolkits 2.0.6CNc1cc(nc(n1)N)N2CCN(CC2)C3COC3

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InChI

InChI 1.03InChI=1S/C12H20N6O/c1-14-10-6-11(16-12(13)15-10)18-4-2-17(3-5-18)9-7-19-8-9/h6,9H,2-5,7-8H2,1H3,(H3,13,14,15,16)

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InChIKey

InChI 1.03LBGCEAAVIBBBPG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jvt:
Crystal structure of human MTH1 in complex with compound MI1030

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