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- ChemComp-4I1: Petroselinic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 4I1
NameName: Petroselinic acid

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Chemical information

Composition
Formula: C18H34O2 / Number of atoms: 54 / Formula weight: 282.461 / Formal charge: 0
Others

7fez

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4I1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FEZ
History
Create componentJul 27, 2021
Initial releaseJul 27, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / 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

CACTVS 3.385CCCCCCCCCCCC=CCCCCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC=CCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCC\C=C/CCCCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCC/C=C\CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-

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InChIKey

InChI 1.03CNVZJPUDSLNTQU-SEYXRHQNSA-N

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PDB entries

Showing all 4 items

PDB-7fez:
The 0.76 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with petroselinic acid

PDB-8k7p:
Staphylococcus aureus lipase -PSA complex

PDB-8k7q:
Staphylococcus aureus lipase S116A inactive mutant-PSA complex

PDB-8yib:
Staphylococcus aureus lipase -PSA complex - covalent bonding state

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