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- ChemComp-LO2: 2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: LO2
NameName: 2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
Synonyms: 2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}amino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol

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Chemical information

Composition
Formula: C22H24ClF6NO3 / Number of atoms: 57 / Formula weight: 499.874 / Formal charge: 0
Others

3fal

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LO2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FAL
History
Create componentNov 21, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Clc1cc(cc(OC)c1OC)CN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CCCC
CACTVS 3.341CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0CCCCN(Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.341CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0CCCC[N@](Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C22H24ClF6NO3/c1-4-5-10-30(13-14-11-17(23)19(33-3)18(12-14)32-2)16-8-6-15(7-9-16)20(31,21(24,25)26)22(27,28)29/h6-9,11-12,31H,4-5,10,13H2,1-3H3

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InChIKey

InChI 1.03QKFWYOZIIUVZRC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
OpenEye OEToolkits 1.5.02-[4-[butyl-[(3-chloro-4,5-dimethoxy-phenyl)methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol

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PDB-3fal:
humanRXR alpha & mouse LXR alpha complexed with Retenoic acid and GSK2186

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