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- ChemComp-8XO: 2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethano... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XO
NameName: 2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid

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Chemical information

Composition
Formula: C18H30N4O3 / Number of atoms: 55 / Formula weight: 350.456 / Formal charge: 0
Others

5wr1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WR1
History
Create componentNov 2, 2017
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 3.385OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN=[N+]=[N-]
OpenEye OEToolkits 2.0.6C(CCCCCCN=[N+]=[N-])CCCCCC=CC(=O)C=NCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCN=[N+]=[N-]
OpenEye OEToolkits 2.0.6C(CCCCCCN=[N+]=[N-])CCCCC/C=C/C(=O)/C=N/CC(=O)O

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InChI

InChI 1.03InChI=1S/C18H30N4O3/c19-22-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(23)15-20-16-18(24)25/h11,13,15H,1-10,12,14,16H2,(H,24,25)/b13-11+,20-15+

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InChIKey

InChI 1.03VMJXHBQSQBKHEB-PZBCRXGTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(~{E})-[(~{E})-16-azido-2-oxidanylidene-hexadec-3-enylidene]amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5wr1:
Covalent bond formation of bifunctional ligand with hPPARg-LBD

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