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- ChemComp-L1K: ~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: L1K
NameName: ~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide

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Chemical information

Composition
Formula: C23H22N4O2 / Number of atoms: 51 / Formula weight: 386.446 / Formal charge: 0
Others

6s9c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L1K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S9C
History
Create componentJul 12, 2019
Initial releaseNov 20, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CC(C)(O)Cn1c(NC(=O)c2ccnc(c2)c3ccccc3)nc4ccccc14
OpenEye OEToolkits 2.0.7CC(C)(Cn1c2ccccc2nc1NC(=O)c3ccnc(c3)c4ccccc4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)Cn1c(NC(=O)c2ccnc(c2)c3ccccc3)nc4ccccc14
OpenEye OEToolkits 2.0.7CC(C)(Cn1c2ccccc2nc1NC(=O)c3ccnc(c3)c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C23H22N4O2/c1-23(2,29)15-27-20-11-7-6-10-18(20)25-22(27)26-21(28)17-12-13-24-19(14-17)16-8-4-3-5-9-16/h3-14,29H,15H2,1-2H3,(H,25,26,28)

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InChIKey

InChI 1.03UDMIRQWCOXFLHS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s9c:
EGFR-KINASE IN COMPLEX WITH COMPOUND 5

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