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- ChemComp-JG2: 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: JG2
NameName: 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol
Synonyms: 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form

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Chemical information

Composition
Formula: C20H23N3O3 / Number of atoms: 49 / Formula weight: 353.415 / Formal charge: 0
Others

3pr0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JG2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PR0
History
Create componentNov 2, 2011
Modify synonymsMar 13, 2021
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 12.01n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)cccc3
CACTVS 3.370OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O

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SMILES CANONICAL

CACTVS 3.370OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O

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InChI

InChI 1.03InChI=1S/C20H23N3O3/c24-20(25,14-8-2-1-4-10-16-11-5-3-6-12-16)19-23-22-18(26-19)17-13-7-9-15-21-17/h3,5-7,9,11-13,15,24-25H,1-2,4,8,10,14H2

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InChIKey

InChI 1.03KSJFCWCEVWDLIS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol
OpenEye OEToolkits 1.7.27-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)heptane-1,1-diol

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PDB entries

Showing all 1 items

PDB-3pr0:
Crystal Structure of a Covalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase

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