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- ChemComp-4X9: 3-chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy]phenyl}py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4X9
NameName: 3-chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol

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Chemical information

Composition
Formula: C20H15ClF3NO3 / Number of atoms: 43 / Formula weight: 409.786 / Formal charge: 0
Others

4d6t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4X9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D6T
History
Create componentNov 17, 2014
Initial releaseJan 14, 2015
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Clc1c(O)c(c(nc1C)C)c3ccc(Oc2ccc(OC(F)(F)F)cc2)cc3
CACTVS 3.385Cc1nc(C)c(c(O)c1Cl)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)C)Cl)O)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1nc(C)c(c(O)c1Cl)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)C)Cl)O)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H15ClF3NO3/c1-11-17(19(26)18(21)12(2)25-11)13-3-5-14(6-4-13)27-15-7-9-16(10-8-15)28-20(22,23)24/h3-10H,1-2H3,(H,25,26)

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InChIKey

InChI 1.03BZRPOJGQEWLGMP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol
OpenEye OEToolkits 1.7.63-chloranyl-2,6-dimethyl-5-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]pyridin-4-ol

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PDB entries

Showing all 1 items

PDB-4d6t:
Cytochrome bc1 bound to the 4(1H)-pyridone GW844520

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