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- ChemComp-F9Q: 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: F9Q
NameName: 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

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Chemical information

Composition
Formula: C15H11ClFN5 / Number of atoms: 33 / Formula weight: 315.733 / Formal charge: 0
Others

6gt3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GT3
History
Create componentJun 15, 2018
Initial releaseJun 26, 2019
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 3.385Cc1cc(cc(Cl)n1)c2nnc(N)nc2c3ccc(F)cc3
OpenEye OEToolkits 2.0.6Cc1cc(cc(n1)Cl)c2c(nc(nn2)N)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(cc(Cl)n1)c2nnc(N)nc2c3ccc(F)cc3
OpenEye OEToolkits 2.0.6Cc1cc(cc(n1)Cl)c2c(nc(nn2)N)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)

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InChIKey

InChI 1.03NCWQLHHDGDXIJN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6gt3:
Crystal Structure of the A2A-StaR2-bRIL562 in complex with AZD4635 at 2.0A resolution

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