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- ChemComp-442: 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 442
NameName: 2-[3,5-dibromo-4-(4-hydroxy-3-{hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol
Synonyms: [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)-PHENYL]-ACETIC ACID

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Chemical information

Composition
Formula: C23H23Br2NO5 / Number of atoms: 54 / Formula weight: 553.24 / Formal charge: 0
Others

1r6g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 442 / Model coordinates PDB-ID: 1R6G
History
Create componentNov 21, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Brc3cc(cc(Br)c3Oc1cc(c(O)cc1)C(O)NCCc2ccccc2)CC(O)O
CACTVS 3.341OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[CH](O)NCCc3ccccc3)c(Br)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(c2cc(ccc2O)Oc3c(cc(cc3Br)CC(O)O)Br)O

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SMILES CANONICAL

CACTVS 3.341OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[C@@H](O)NCCc3ccccc3)c(Br)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(c2cc(ccc2O)Oc3c(cc(cc3Br)CC(O)O)Br)O

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InChI

InChI 1.03InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2

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InChIKey

InChI 1.03KIRQJXNQGZAKGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[3,5-dibromo-4-(4-hydroxy-3-{(R)-hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol
OpenEye OEToolkits 1.5.02-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol

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PDB entries

Showing all 1 items

PDB-1r6g:
Crystal structure of the thyroid hormone receptor beta ligand binding domain in complex with a beta selective compound

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