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- ChemComp-JG1: 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JG1
NameName: 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one

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Chemical information

Composition
Formula: C20H21N3O2 / Number of atoms: 46 / Formula weight: 335.4 / Formal charge: 0
Others

3ppm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JG1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PPM
History
Create componentDec 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=C(c1nnc(o1)c2ncccc2)CCCCCCc3ccccc3
CACTVS 3.370O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3

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SMILES CANONICAL

CACTVS 3.370O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3

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InChI

InChI 1.03InChI=1S/C20H21N3O2/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2

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InChIKey

InChI 1.03BYQFWIOGPFHXFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one
OpenEye OEToolkits 1.7.07-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)heptan-1-one

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PDB entries

Showing all 1 items

PDB-3ppm:
Crystal Structure of a Noncovalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase

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