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- ChemComp-TGW: (2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: TGW
NameName: (2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C14H11Cl2N3O / Number of atoms: 31 / Formula weight: 308.163 / Formal charge: 0
Others

5al3

Type: non-polymer / PDB classification: HETAIN / Three letter code: TGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AL3
History
Create componentMar 6, 2015
Initial releaseJul 29, 2015
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 3.385CN1[CH](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.6CN1c2c(cccn2)C(=O)NC1c3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.6CN1c2c(cccn2)C(=O)N[C@H]1c3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C14H11Cl2N3O/c1-19-12-10(3-2-6-17-12)14(20)18-13(19)9-5-4-8(15)7-11(9)16/h2-7,13H,1H3,(H,18,20)/t13-/m1/s1

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InChIKey

InChI 1.03REZFMSXTMURZKT-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-5al3:
Crystal structure of TNKS2 in complex with 2-(2,4-dichlorophenyl)-1- methyl-1H,2H,3H,4H-pyrido(2,3-d)pyrimidin-4-one

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