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- ChemComp-OL1: 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: OL1
NameName: 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol

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Chemical information

Composition
Formula: C21H24N2O3 / Number of atoms: 50 / Formula weight: 352.427 / Formal charge: 0
Others

2wj2

Type: non-polymer / PDB classification: HETAIN / Three letter code: OL1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WJ2
History
Create componentMay 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04n3c(c1oc(nc1)C(O)(O)CCCCCCc2ccccc2)cccc3
CACTVS 3.352OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O

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SMILES CANONICAL

CACTVS 3.352OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O

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InChI

InChI 1.03InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-16-19(26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2

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InChIKey

InChI 1.03PUCSKUWLMPSADN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
OpenEye OEToolkits 1.6.17-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol

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PDB entries

Showing all 1 items

PDB-2wj2:
3D-crystal structure of humanized-rat fatty acid amide hydrolase (FAAH) conjugated with 7-phenyl-1-(5-(pyridin-2-yl)oxazol-2-yl)heptan- 1-one, an alpha-ketooxazole

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