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- ChemComp-F2C: 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: F2C
NameName: 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
Synonyms: 6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate

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Chemical information

Composition
Formula: C22H22N2O4 / Number of atoms: 50 / Formula weight: 378.421 / Formal charge: 0
Others

3k7f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F2C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K7F
History
Create componentOct 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 11.02O=C(c1ncc(o1)c2nc(C(=O)O)ccc2)CCCCCCc3ccccc3
CACTVS 3.352OC(=O)c1cccc(n1)c2oc(nc2)C(=O)CCCCCCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCCCCCC(=O)c2ncc(o2)c3cccc(n3)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1cccc(n1)c2oc(nc2)C(=O)CCCCCCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCCCCCC(=O)c2ncc(o2)c3cccc(n3)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H22N2O4/c25-19(14-7-2-1-4-9-16-10-5-3-6-11-16)21-23-15-20(28-21)17-12-8-13-18(24-17)22(26)27/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,26,27)

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InChIKey

InChI 1.03DZMRAEAGLIEJDZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.026-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
OpenEye OEToolkits 1.6.16-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3k7f:
Crystal Structure Analysis of a Phenhexyl/Oxazole/Carboxypyridine alpha-Ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase'

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