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- ChemComp-MP7: 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: MP7
NameName: 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide

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Chemical information

Composition
Formula: C28H22F2N4O4 / Number of atoms: 60 / Formula weight: 516.495 / Formal charge: 0
Others

3nax

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MP7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NAX
History
Create componentJun 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C5Nc4ccc(OCC(c1ccccc1)NC(=O)C2=CC=CN(C2=O)Cc3cc(F)c(F)cc3)cc4N5
CACTVS 3.370Fc1ccc(CN2C=CC=C(C(=O)N[CH](COc3ccc4NC(=O)Nc4c3)c5ccccc5)C2=O)cc1F
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(COc2ccc3c(c2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)Cc5ccc(c(c5)F)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(CN2C=CC=C(C(=O)N[C@@H](COc3ccc4NC(=O)Nc4c3)c5ccccc5)C2=O)cc1F
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@H](COc2ccc3c(c2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)Cc5ccc(c(c5)F)F

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InChI

InChI 1.03InChI=1S/C28H22F2N4O4/c29-21-10-8-17(13-22(21)30)15-34-12-4-7-20(27(34)36)26(35)31-25(18-5-2-1-3-6-18)16-38-19-9-11-23-24(14-19)33-28(37)32-23/h1-14,25H,15-16H2,(H,31,35)(H2,32,33,37)/t25-/m0/s1

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InChIKey

InChI 1.03GCWCGSPBENFEPE-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide
OpenEye OEToolkits 1.7.01-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenyl-ethyl]pyridine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-3nax:
PDK1 in complex with inhibitor MP7

PDB-3qc4:
PDK1 in complex with DFG-OUT inhibitor xxx

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