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- ChemComp-2GE: N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 2GE
NameName: N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C13H12Cl2N4 / Number of atoms: 31 / Formula weight: 295.167 / Formal charge: 0
Others

4n1u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2GE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N1U
History
Create componentOct 15, 2013
Initial releaseApr 16, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / HMDB / Nikkaji / PubChem / SureChEMBL / ZINC / 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 12.01Clc3c(Cl)c(c1nc(nc(c1)NC2CC2)N)ccc3
CACTVS 3.385Nc1nc(NC2CC2)cc(n1)c3cccc(Cl)c3Cl
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)Cl)c2cc(nc(n2)N)NC3CC3

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SMILES CANONICAL

CACTVS 3.385Nc1nc(NC2CC2)cc(n1)c3cccc(Cl)c3Cl
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)Cl)c2cc(nc(n2)N)NC3CC3

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InChI

InChI 1.03InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)

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InChIKey

InChI 1.03PNMYJIOQIAEYQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.66-[2,3-bis(chloranyl)phenyl]-N4-cyclopropyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 5 items

PDB-4n1u:
Structure of human MTH1 in complex with TH588

PDB-5hzx:
Crystal structure of zebrafish MTH1 in complex with TH588

PDB-5mzg:
Crystal structure of mouse MTH1 in complex with TH588

PDB-6ehh:
Crystal structure of mouse MTH1 mutant L116M with inhibitor TH588

PDB-6qqn:
Tubulin-TH588 complex

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