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- ChemComp-HCJ: (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: HCJ
NameName: (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one

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Chemical information

Composition
Formula: C20H15F3N2O3 / Number of atoms: 43 / Formula weight: 388.34 / Formal charge: 0
Others

6dup

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DUP
History
Create componentJun 25, 2018
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C2N1C=CC(N=C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O
CACTVS 3.385FC(F)(F)c1cccc(c1)c2ccc(OC[CH]3CN4C=CC(=O)N=C4O3)cc2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OCC3CN4C=CC(=O)N=C4O3

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cccc(c1)c2ccc(OC[C@@H]3CN4C=CC(=O)N=C4O3)cc2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OC[C@@H]3CN4C=CC(=O)N=C4O3

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InChI

InChI 1.03InChI=1S/C20H15F3N2O3/c21-20(22,23)15-3-1-2-14(10-15)13-4-6-16(7-5-13)27-12-17-11-25-9-8-18(26)24-19(25)28-17/h1-10,17H,11-12H2/t17-/m0/s1

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InChIKey

InChI 1.03AYYWUDDPGRDIQB-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
OpenEye OEToolkits 2.0.6(2~{S})-2-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-6dup:
CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7

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