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- ChemComp-965: [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 965
NameName: [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid

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Chemical information

Composition
Formula: C33H31ClF3NO3 / Number of atoms: 72 / Formula weight: 582.052 / Formal charge: 0
Others

1pq6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 965 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1PQ6
History
Create componentJun 19, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 11.02Clc1c(cccc1CN(CCCOc2cc(ccc2)CC(=O)O)CC(c3ccccc3)c4ccccc4)C(F)(F)F
CACTVS 3.352OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(CN(CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4

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SMILES CANONICAL

CACTVS 3.352OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(C[N@](CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4

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InChI

InChI 1.03InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)

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InChIKey

InChI 1.03NAXSRXHZFIBFMI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02[3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid
OpenEye OEToolkits 1.6.12-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethanoic acid

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PDB entries

Showing all 3 items

PDB-1pq6:
HUMAN LXR BETA HORMONE RECEPTOR / GW3965 COMPLEX

PDB-3ipq:
X-ray structure of GW3965 synthetic agonist bound to the LXR-alpha

PDB-4nqa:
Crystal structure of liganded hRXR-alpha/hLXR-beta heterodimer on DNA

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