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- ChemComp-HLQ: ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HLQ
NameName: ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine

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Chemical information

Composition
Formula: C15H15F4N3 / Number of atoms: 37 / Formula weight: 313.293 / Formal charge: 0
Others

6q7w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HLQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q7W
History
Create componentDec 13, 2018
Initial releaseNov 20, 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 3.385Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F

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SMILES CANONICAL

CACTVS 3.385Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F

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InChI

InChI 1.03InChI=1S/C15H15F4N3/c16-11-5-3-10(4-6-11)2-1-7-21-12-8-13(15(17,18)19)22-14(20)9-12/h3-6,8-9H,1-2,7H2,(H3,20,21,22)

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InChIKey

InChI 1.03AUZFKJZRALGBMB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6q7w:
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 20

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