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- ChemComp-T65: 2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: T65
NameName: 2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid

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Chemical information

Composition
Formula: C18H31NO3 / Number of atoms: 53 / Formula weight: 309.444 / Formal charge: 0
Others

5wqx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WQX
History
Create componentDec 1, 2016
Initial releaseNov 22, 2017
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

CACTVS 3.385CCCCCCCCCCC=CCCC(=O)C=NCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCC=CCCC(=O)C=NCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCC\C=C\CCC(=O)C=NCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCC/C=C/CCC(=O)/C=N/CC(=O)O

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InChI

InChI 1.03InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-19-16-18(21)22/h11-12,15H,2-10,13-14,16H2,1H3,(H,21,22)/b12-11+,19-15+

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InChIKey

InChI 1.03YSSZBWQPDXCJEP-IHFZGXTKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5wqx:
Covalent bond formation of synthetic ligand with hPPARg-LBD

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