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- ChemComp-CJ6: N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: CJ6
NameName: N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C12H20N6 / Number of atoms: 38 / Formula weight: 248.327 / Formal charge: 0
Others

6jvo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JVO
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 3.385CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2cc(nc(n2)N)NC3CC3

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2cc(nc(n2)N)NC3CC3

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InChI

InChI 1.03InChI=1S/C12H20N6/c1-17-4-6-18(7-5-17)11-8-10(14-9-2-3-9)15-12(13)16-11/h8-9H,2-7H2,1H3,(H3,13,14,15,16)

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InChIKey

InChI 1.03FIEMJUXXGVKTNG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jvo:
Crystal structure of human MTH1 in complex with compound MI1022

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