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- ChemComp-QT4: ~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QT4
NameName: ~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C14H17BF2N3O / Number of atoms: 38 / Formula weight: 292.112 / Formal charge: 0
Others

6v9v

Type: non-polymer / PDB classification: HETAIN / Three letter code: QT4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V9V
History
Create componentDec 17, 2019
Initial releaseMay 6, 2020
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 3.385CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2Cc3n1c(cc3)CNC(=O)C)C)C)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2Cc3n1c(cc3)CNC(=O)C)C)C)(F)F

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InChI

InChI 1.03InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21)

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InChIKey

InChI 1.03ICEVSDSYCIWMTJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6v9v:
Structure of TRPA1 modified by Bodipy-iodoacetamide with bound calcium, LMNG

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