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- ChemComp-QO7: 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QO7
NameName: 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide

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Chemical information

Composition
Formula: C17H15BrF2N4O3 / Number of atoms: 42 / Formula weight: 441.227 / Formal charge: 0
Others

6v2x
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QO7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V2X
History
Create componentDec 2, 2019
Initial releaseDec 2, 2020
Modify synonymsMar 12, 2021
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 12.01c1(ccc(cc1F)Br)Nc2c(C(NOCCO)=O)cc3c(c2F)ncn3C
CACTVS 3.385Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO
OpenEye OEToolkits 2.0.7Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NOCCO

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SMILES CANONICAL

CACTVS 3.385Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO
OpenEye OEToolkits 2.0.7Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NOCCO

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InChI

InChI 1.03InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

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InChIKey

InChI 1.03ACWZRVQXLIRSDF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits 2.0.76-[(4-bromanyl-2-fluoranyl-phenyl)amino]-7-fluoranyl-~{N}-(2-hydroxyethyloxy)-3-methyl-benzimidazole-5-carboxamide

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PDB entries

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PDB-7m0u:
Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Binimetinib

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