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- ChemComp-96M: 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 96M
NameName: 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

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Chemical information

Composition
Formula: C26H27Cl2N5O2 / Number of atoms: 62 / Formula weight: 512.431 / Formal charge: 0
Others

5vc5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 96M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VC5
History
Create componentApr 3, 2017
Initial releaseAug 23, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 12.01CCN(CC)CCOc4ccc(Nc1ncc2c(n1)N(C(C(=C2)c3c(cccc3Cl)Cl)=O)C)cc4
CACTVS 3.385CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
OpenEye OEToolkits 2.0.6CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
OpenEye OEToolkits 2.0.6CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C

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InChI

InChI 1.03InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)

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InChIKey

InChI 1.03IFPPYSWJNWHOLQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 2.0.66-[2,6-bis(chloranyl)phenyl]-2-[[4-[2-(diethylamino)ethoxy]phenyl]amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-5vc5:
Crystal structure of human WEE1 kinase domain in complex with PD-166285

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