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- ChemComp-KR7: (4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: KR7
NameName: (4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid

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Chemical information

Composition
Formula: C21H15ClF3NO2 / Number of atoms: 43 / Formula weight: 405.798 / Formal charge: 0
Others

6njj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KR7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NJJ
History
Create componentJan 8, 2019
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / GtoPharmacology / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(c2cc(C(F)(F)F)nc(c1cccc(c1)Cl)c2)c3ccc(cc3)CC(=O)O
CACTVS 3.385OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O

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InChI

InChI 1.03InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)

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InChIKey

InChI 1.03LTSUMTMGJHPGFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid
OpenEye OEToolkits 2.0.62-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl]phenyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6njj:
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN14770

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