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- ChemComp-CG0: N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: CG0
NameName: N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C14H24N6 / Number of atoms: 44 / Formula weight: 276.381 / Formal charge: 0
Others

6jvl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CG0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JVL
History
Create componentApr 24, 2019
Initial releaseOct 28, 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

CACTVS 3.385CCc1c(NC2CC2)nc(N)nc1N3CCN(C)CC3
OpenEye OEToolkits 2.0.6CCc1c(nc(nc1N2CCN(CC2)C)N)NC3CC3

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SMILES CANONICAL

CACTVS 3.385CCc1c(NC2CC2)nc(N)nc1N3CCN(C)CC3
OpenEye OEToolkits 2.0.6CCc1c(nc(nc1N2CCN(CC2)C)N)NC3CC3

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InChI

InChI 1.03InChI=1S/C14H24N6/c1-3-11-12(16-10-4-5-10)17-14(15)18-13(11)20-8-6-19(2)7-9-20/h10H,3-9H2,1-2H3,(H3,15,16,17,18)

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InChIKey

InChI 1.03UGBSJHLIBQEGBQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jvl:
Crystal structure of human MTH1 in complex with compound MI1014

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