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- ChemComp-AM7: 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: AM7
NameName: 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C35H35FN4O5 / Number of atoms: 80 / Formula weight: 610.675 / Formal charge: 0
Others

2rfn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AM7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RFN
History
Create componentOct 3, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C1N(C(=NC=C1c5ccc(Oc4ccnc3cc(OCCCN2CCOCC2)c(OC)cc34)c(F)c5)Cc6ccccc6)C
CACTVS 3.341COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6
OpenEye OEToolkits 1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6

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SMILES CANONICAL

CACTVS 3.341COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6
OpenEye OEToolkits 1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6

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InChI

InChI 1.03InChI=1S/C35H35FN4O5/c1-39-34(19-24-7-4-3-5-8-24)38-23-27(35(39)41)25-9-10-31(28(36)20-25)45-30-11-12-37-29-22-33(32(42-2)21-26(29)30)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,20-23H,6,13-19H2,1-2H3

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InChIKey

InChI 1.03PEGWVOKOYYAQEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
OpenEye OEToolkits 1.5.05-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-3-methyl-2-(phenylmethyl)pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-2rfn:
x-ray structure of c-Met with inhibitor.

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