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- ChemComp-04K: 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8... -

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Basic information

EntryDatabase: PDB chemical components / ID: 04K
NameName: 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

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Chemical information

Composition
Formula: C26H28FN5O3 / Number of atoms: 63 / Formula weight: 477.531 / Formal charge: 0
Others

3pj2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 04K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PJ2
History
Create componentNov 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC)cc2)N(C3=O)C)cc4
CACTVS 3.370CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1
OpenEye OEToolkits 1.7.0CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C

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SMILES CANONICAL

CACTVS 3.370CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1
OpenEye OEToolkits 1.7.0CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C

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InChI

InChI 1.03InChI=1S/C26H28FN5O3/c1-4-32(5-2)14-15-34-21-12-8-20(9-13-21)29-26-28-17-18-16-23(25(33)31(3)24(18)30-26)35-22-10-6-19(27)7-11-22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,29,30)

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InChIKey

InChI 1.03PAJOHXKWGHBVDS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.02-[[4-(2-diethylaminoethyloxy)phenyl]amino]-6-(4-fluorophenoxy)-8-methyl-pyrido[2,3-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-3pj2:
Crystal structure of BTK kinase domain complexed with 2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(4-fluoro-phenoxy)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

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