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- ChemComp-FSS: 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: FSS
NameName: 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C24H26Cl2N6O2 / Number of atoms: 60 / Formula weight: 501.408 / Formal charge: 0
Others

3fsf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FSS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FSF
History
Create componentJan 12, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04Clc4cccc(Cl)c4N2C(=O)N(c1nc(ncc1C2)Nc3ccc(OCN(CC)CC)cc3)C
CACTVS 3.341CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
OpenEye OEToolkits 1.5.0CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C

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SMILES CANONICAL

CACTVS 3.341CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
OpenEye OEToolkits 1.5.0CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C

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InChI

InChI 1.03InChI=1S/C24H26Cl2N6O2/c1-4-31(5-2)15-34-18-11-9-17(10-12-18)28-23-27-13-16-14-32(24(33)30(3)22(16)29-23)21-19(25)7-6-8-20(21)26/h6-13H,4-5,14-15H2,1-3H3,(H,27,28,29)

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InChIKey

InChI 1.03MROKTXFTKSWSMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.03-(2,6-dichlorophenyl)-7-[[4-(diethylaminomethoxy)phenyl]amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-3fsf:
P38 kinase crystal structure in complex with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one

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