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- ChemComp-044: N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 044
NameName: N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C30H27FN4O5 / Number of atoms: 67 / Formula weight: 542.558 / Formal charge: 0
Others

3u6i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U6I
History
Create componentOct 14, 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 12.01Fc3c(Oc1c2ccc(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)CC(O)C
CACTVS 3.370COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[CH](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
OpenEye OEToolkits 1.7.2CC1=C(C(=O)N(N1CC(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[C@@H](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
OpenEye OEToolkits 1.7.2CC1=C(C(=O)N(N1C[C@@H](C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC

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InChI

InChI 1.03InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1

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InChIKey

InChI 1.03OHLUERTUZNIQEE-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.2N-[3-fluoranyl-4-(7-methoxyquinolin-4-yl)oxy-phenyl]-5-methyl-3-oxidanylidene-1-[(2R)-2-oxidanylpropyl]-2-phenyl-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3u6i:
Crystal structure of c-Met in complex with pyrazolone inhibitor 58a

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