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- ChemComp-1WW: {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WW
NameName: {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid

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Chemical information

Composition
Formula: C16H13ClINO4 / Number of atoms: 36 / Formula weight: 445.636 / Formal charge: 0
Others

4laz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LAZ
History
Create componentJul 16, 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)NCc2ccc(I)cc2
CACTVS 3.370OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)I

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SMILES CANONICAL

CACTVS 3.370OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)I

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InChI

InChI 1.03InChI=1S/C16H13ClINO4/c17-11-3-6-13(14(7-11)23-9-15(20)21)16(22)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H,19,22)(H,20,21)

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InChIKey

InChI 1.03UQSRSOSZBNAGEM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
OpenEye OEToolkits 1.7.62-[5-chloranyl-2-[(4-iodophenyl)methylcarbamoyl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

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

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