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- ChemComp-X90: heptadecanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: X90
NameName: heptadecanoic acid

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Chemical information

Composition
Formula: C17H34O2 / Number of atoms: 53 / Formula weight: 270.451 / Formal charge: 0
Others

3ozw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OZW
History
Create componentSep 29, 2010
Modify descriptorJun 4, 2011
Initial releaseJun 20, 2018
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 12.01O=C(O)CCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

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InChIKey

InChI 1.03KEMQGTRYUADPNZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01heptadecanoic acid
OpenEye OEToolkits 1.7.0heptadecanoic acid

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PDB entries

Showing all 4 items

PDB-5uxy:
The crystal structure of a DegV family protein from Eubacterium eligens loaded with heptadecanoic acid to 1.80 Angstrom resolution (ALTERNATIVE REFINEMENT OF PDB 3FDJ with HEPTADECANOIC acid)

PDB-6gf9:
Thermodynamic, Crystallographic and Computational Studies of Non Mammalian Fatty Acid Binding to Bovine b-Lactoglobulin

PDB-6lq7:
Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C17CoA

PDB-7fdu:
The 0.86 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with heptadecanoic acid

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