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- ChemComp-OJ8: (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OJ8
NameName: (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol

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Chemical information

Composition
Formula: C25H22N2O3 / Number of atoms: 52 / Formula weight: 398.454 / Formal charge: 0
Others

3oj8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OJ8
History
Create componentAug 31, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01n5c(c1oc(nc1)C(O)C4Cc3ccc(Oc2ccccc2)cc3CC4)cccc5
CACTVS 3.370O[CH]([CH]1CCc2cc(Oc3ccccc3)ccc2C1)c4oc(cn4)c5ccccn5
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2ccc3c(c2)CCC(C3)C(c4ncc(o4)c5ccccn5)O

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SMILES CANONICAL

CACTVS 3.370O[C@@H]([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c4oc(cn4)c5ccccn5
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2ccc3c(c2)CC[C@@H](C3)[C@@H](c4ncc(o4)c5ccccn5)O

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InChI

InChI 1.03InChI=1S/C25H22N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19,24,28H,9-10,14H2/t19-,24-/m0/s1

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InChIKey

InChI 1.03HNDDBEODXBNDLJ-CYFREDJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl][5-(pyridin-2-yl)-1,3-oxazol-2-yl]methanol
OpenEye OEToolkits 1.7.0(S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanol

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PDB entries

Showing all 1 items

PDB-3oj8:
Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional Conformational Contraints in the Acyl Side Chain

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