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- ChemComp-3EW: 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3EW
NameName: 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide

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Chemical information

Composition
Formula: C17H15BrClFN4O3 / Number of atoms: 42 / Formula weight: 457.681 / Formal charge: 0
Others

4u7z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3EW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U7Z
History
Create componentAug 4, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 24, 2014
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 12.01Brc1ccc(c(Cl)c1)Nc2c(F)c3ncn(c3cc2C(=O)NOCCO)C
CACTVS 3.385Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
OpenEye OEToolkits 1.9.2Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO

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SMILES CANONICAL

CACTVS 3.385Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
OpenEye OEToolkits 1.9.2Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO

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InChI

InChI 1.03InChI=1S/C17H15BrClFN4O3/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 1.03CYOHGALHFOKKQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits 1.9.26-[(4-bromanyl-2-chloranyl-phenyl)amino]-7-fluoranyl-N-(2-hydroxyethyloxy)-3-methyl-benzimidazole-5-carboxamide

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PDB entries

Showing all 4 items

PDB-4u7z:
Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805

PDB-7jut:
Crystal Structure of KSR2:MEK1 in complex with ANP-PNP, and allosteric MEK inhibitor Selumetinib

PDB-7juz:
Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Selumetinib

PDB-7m0t:
Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Selumetinib

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