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- ChemComp-4O9: {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4O9
NameName: {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid

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Chemical information

Composition
Formula: C16H11ClF2INO4 / Number of atoms: 36 / Formula weight: 481.617 / Formal charge: 0
Others

4lbr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4O9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LBR
History
Create componentJul 17, 2013
Initial releaseApr 30, 2014
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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(c1c(OCC(=O)O)cc(Cl)cc1)NCc2c(F)cc(I)cc2F
CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(I)cc2F
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2F)I)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(I)cc2F
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2F)I)F

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InChI

InChI 1.03InChI=1S/C16H11ClF2INO4/c17-8-1-2-10(14(3-8)25-7-15(22)23)16(24)21-6-11-12(18)4-9(20)5-13(11)19/h1-5H,6-7H2,(H,21,24)(H,22,23)

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InChIKey

InChI 1.03CVVNVYYIZYRUDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
OpenEye OEToolkits 1.7.62-[2-[[2,6-bis(fluoranyl)-4-iodanyl-phenyl]methylcarbamoyl]-5-chloranyl-phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4lbr:
Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid

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