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- ChemComp-K7S: N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: K7S
NameName: N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C23H18F3N3O2 / Number of atoms: 49 / Formula weight: 425.403 / Formal charge: 0
Others

6n0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K7S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N0Q
History
Create componentNov 8, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / PubChem / 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(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc4C
CACTVS 3.385CN1C(=O)Nc2cc(ccc12)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)Nc2cc(ccc12)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H18F3N3O2/c1-13-6-8-17(27-21(30)15-4-3-5-16(10-15)23(24,25)26)12-18(13)14-7-9-20-19(11-14)28-22(31)29(20)2/h3-12H,1-2H3,(H,27,30)(H,28,31)

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InChIKey

InChI 1.03UUDBNZHNESYAMK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 2.0.6~{N}-[4-methyl-3-(1-methyl-2-oxidanylidene-3~{H}-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-6n0q:
BRAF in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)phenyl)-3-(trifluoromethyl)benzamide.

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