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- ChemComp-4QL: 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QL
NameName: 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid

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Chemical information

Composition
Formula: C16H18I3NO5 / Number of atoms: 43 / Formula weight: 685.031 / Formal charge: 0
Others

5b34

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B34
History
Create componentFeb 19, 2016
Initial releaseNov 9, 2016
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 3.385CCCCCCCC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I
OpenEye OEToolkits 2.0.4CCCCCCCC(=O)Nc1c(c(c(c(c1I)C(=O)O)I)C(=O)O)I

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I
OpenEye OEToolkits 2.0.4CCCCCCCC(=O)Nc1c(c(c(c(c1I)C(=O)O)I)C(=O)O)I

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InChI

InChI 1.03InChI=1S/C16H18I3NO5/c1-2-3-4-5-6-7-8(21)20-14-12(18)9(15(22)23)11(17)10(13(14)19)16(24)25/h2-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)

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InChIKey

InChI 1.03STMIUHPXRYKWPU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-5b34:
Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles in Complex with Iodine-labeled Detergent HAD13a Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA

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