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- ChemComp-O2Q: ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: O2Q
NameName: ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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Chemical information

Composition
Formula: C14H13F2N5 / Number of atoms: 34 / Formula weight: 289.283 / Formal charge: 0
Others

6xv7

Type: non-polymer / PDB classification: HETAIN / Three letter code: O2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XV7
History
Create componentJan 21, 2020
Initial releaseJul 8, 2020
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

CACTVS 3.385CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2)N(C)Cc3ccc(c(c3)F)F

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2)N(C)Cc3ccc(c(c3)F)F

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InChI

InChI 1.03InChI=1S/C14H13F2N5/c1-9-17-18-13-5-6-14(19-21(9)13)20(2)8-10-3-4-11(15)12(16)7-10/h3-7H,8H2,1-2H3

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InChIKey

InChI 1.03IMVNQFXQGOBNKJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6xv7:
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2

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