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- ChemComp-G8U: 3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: G8U
NameName: 3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol

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Chemical information

Composition
Formula: C20H15ClF3NO4 / Number of atoms: 44 / Formula weight: 425.786 / Formal charge: 0
Others

4uuf
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: G8U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UUF
History
Create componentJul 27, 2014
Initial releaseJan 14, 2015
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

ACDLabs 12.01Clc1c(O)c(c(nc1C)CO)c3ccc(Oc2cccc(OC(F)(F)F)c2)cc3
CACTVS 3.385Cc1nc(CO)c(c(O)c1Cl)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)CO)c2ccc(cc2)Oc3cccc(c3)OC(F)(F)F)O)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1nc(CO)c(c(O)c1Cl)c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)CO)c2ccc(cc2)Oc3cccc(c3)OC(F)(F)F)O)Cl

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InChI

InChI 1.03InChI=1S/C20H15ClF3NO4/c1-11-18(21)19(27)17(16(10-26)25-11)12-5-7-13(8-6-12)28-14-3-2-4-15(9-14)29-20(22,23)24/h2-9,26H,10H2,1H3,(H,25,27)

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InChIKey

InChI 1.03YYKKTOLSPFTXSV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol
OpenEye OEToolkits 1.7.65-chloranyl-2-(hydroxymethyl)-6-methyl-3-[4-[3-(trifluoromethyloxy)phenoxy]phenyl]pyridin-4-ol

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PDB entries

Showing all 2 items

PDB-4d6u:
Cytochrome bc1 bound to the 4(1H)-pyridone GSK932121

PDB-6fo0:
CryoEM structure of bovine cytochrome bc1 in complex with the anti-malarial compound GSK932121

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