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- ChemComp-GRY: ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GRY
NameName: ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine

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Chemical information

Composition
Formula: C12H14N4 / Number of atoms: 30 / Formula weight: 214.266 / Formal charge: 0
Others

5qhx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GRY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QHX
History
Create componentJun 1, 2018
Initial releaseOct 10, 2018
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 3.385Cc1cc(C)nc(Nc2ccc(N)cc2)n1
OpenEye OEToolkits 2.0.6Cc1cc(nc(n1)Nc2ccc(cc2)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)nc(Nc2ccc(N)cc2)n1
OpenEye OEToolkits 2.0.6Cc1cc(nc(n1)Nc2ccc(cc2)N)C

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InChI

InChI 1.03InChI=1S/C12H14N4/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

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InChIKey

InChI 1.03SFVBOQCTJBQABR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine

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PDB entries

Showing all 3 items

PDB-5qeg:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000278a

PDB-5qhx:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000278a

PDB-7fqy:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000278a

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