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- ChemComp-C8K: ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8K
NameName: ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C14H10BrFN2O3 / Number of atoms: 31 / Formula weight: 353.143 / Formal charge: 0
Others

6f0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F0E
History
Create componentNov 20, 2017
Initial releaseJan 17, 2018
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

CACTVS 3.385Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.6c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2

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SMILES CANONICAL

CACTVS 3.385Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.6c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2

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InChI

InChI 1.03InChI=1S/C14H10BrFN2O3/c15-9-4-10(16)13(17-6-9)14(19)18-5-8-1-2-11-12(3-8)21-7-20-11/h1-4,6H,5,7H2,(H,18,19)

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InChIKey

InChI 1.03NBPWKDCTKUAUCU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6f0e:
Structure of yeast Sec14p with a picolinamide compound

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