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- ChemComp-3KI: (6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3KI
NameName: (6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid

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Chemical information

Composition
Formula: C16H20O4 / Number of atoms: 40 / Formula weight: 276.328 / Formal charge: 0
Others

7fea

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3KI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FEA
History
Create componentJul 20, 2021
Initial releaseJul 27, 2022
External linksUniChem / ChemSpider / PubChem / 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 3.385O[CH](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C
OpenEye OEToolkits 2.0.7C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC=C
OpenEye OEToolkits 2.0.7C=CC#CC#C/C=C/C[C@H]([C@@H](CCCCC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h2,7-8,14-15,17-18H,1,9-13H2,(H,19,20)/b8-7+/t14-,15-/m1/s1

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InChIKey

InChI 1.03JBBDMFIFQBMXHD-FHFZEBMASA-N

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PDB entries

Showing all 1 items

PDB-7fea:
PY14 in complex with Col-D

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