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- ChemComp-FPU: 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FPU
NameName: 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea

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Chemical information

Composition
Formula: C26H24N4O4 / Number of atoms: 58 / Formula weight: 456.493 / Formal charge: 0
Others

3tub

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FPU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TUB
History
Create componentOct 5, 2011
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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 12.01O=C(Nc3ncc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)NC5CC5c4ccccc4
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=O)N[CH]4C[CH]4c5ccccc5)nc3)c2cc1OC
OpenEye OEToolkits 1.7.2COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)NC4CC4c5ccccc5

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SMILES CANONICAL

CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=O)N[C@@H]4C[C@H]4c5ccccc5)nc3)c2cc1OC
OpenEye OEToolkits 1.7.2COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)N[C@@H]4C[C@H]4c5ccccc5

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InChI

InChI 1.03InChI=1S/C26H24N4O4/c1-32-23-13-19-20(14-24(23)33-2)27-11-10-22(19)34-17-8-9-25(28-15-17)30-26(31)29-21-12-18(21)16-6-4-3-5-7-16/h3-11,13-15,18,21H,12H2,1-2H3,(H2,28,29,30,31)/t18-,21+/m0/s1

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InChIKey

InChI 1.03MRWNNBQFJVSSHG-GHTZIAJQSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
OpenEye OEToolkits 1.7.21-[5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea

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PDB entries

Showing all 1 items

PDB-3tub:
Crystal structure of SYK kinase domain with 1-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-3-((1R,2S)-2-phenylcyclopropyl)urea

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