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- ChemComp-5X4: ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5X4
NameName: ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C25H27F3N4O2 / Number of atoms: 61 / Formula weight: 472.503 / Formal charge: 0
Others

5fee

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5X4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FEE
History
Create componentDec 17, 2015
Initial releaseJul 27, 2016
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24
OpenEye OEToolkits 2.0.4CCC(=O)N1CCCCC(C1)n2c3c(cccc3nc2NC(=O)c4cccc(c4)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24
OpenEye OEToolkits 2.0.4CCC(=O)N1CCCC[C@H](C1)n2c3c(cccc3nc2NC(=O)c4cccc(c4)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C25H27F3N4O2/c1-3-21(33)31-13-5-4-11-19(15-31)32-22-16(2)8-6-12-20(22)29-24(32)30-23(34)17-9-7-10-18(14-17)25(26,27)28/h6-10,12,14,19H,3-5,11,13,15H2,1-2H3,(H,29,30,34)/t19-/m1/s1

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InChIKey

InChI 1.03DFNLNAPTJYVZSV-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 2 items

PDB-5fed:
EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor.

PDB-5fee:
EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor.

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