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- ChemComp-5OA: 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5OA
NameName: 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine
Synonyms: SHP836

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Chemical information

Composition
Formula: C16H19Cl2N5 / Number of atoms: 42 / Formula weight: 352.262 / Formal charge: 0
Others

5ehp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5OA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EHP
History
Create componentOct 29, 2015
Initial releaseJul 6, 2016
Modify synonymsMar 1, 2021
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 3.385C[CH]1CN(C[CH](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4CC1CN(CC(N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C[C@@H](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4C[C@@H]1CN(C[C@@H](N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H19Cl2N5/c1-9-7-23(8-10(2)21-9)16-20-6-12(15(19)22-16)11-4-3-5-13(17)14(11)18/h3-6,9-10,21H,7-8H2,1-2H3,(H2,19,20,22)/t9-,10+

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InChIKey

InChI 1.03SKFRRNOLFFQBQU-AOOOYVTPSA-N

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PDB entries

Showing all 1 items

PDB-5ehp:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836

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