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- ChemComp-Q80: 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q80
NameName: 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine

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Chemical information

Composition
Formula: C22H21ClF3N3O2S / Number of atoms: 53 / Formula weight: 483.934 / Formal charge: 0
Others

3hok

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q80 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HOK
History
Create componentJun 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 10.04FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)CCc4ccc(Cl)cc4
CACTVS 3.341FC(F)(F)c1ccc(SC[CH]2CO[C](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC[C@]2(OC[C@H](O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl

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InChI

InChI 1.03InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1

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InChIKey

InChI 1.03QJIXKBNNYAEGKH-PZJWPPBQSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
OpenEye OEToolkits 1.5.02-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine

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PDB entries

Showing all 1 items

PDB-3hok:
X-ray Crystal Structure of Human Heme Oxygenase-1 with (2R, 4S)-2-[2-(4-Chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-4[((5-trifluoromethylpyridin-2-yl)thio)methyl]-1,3-dioxolane: A Novel, Inducible Binding Mode

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