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- ChemComp-LRA: (2R)-3-(4-bromophenyl)-2-(3-hydroxyphenyl)-4-oxidanyl-2H-furan-5-one -

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Basic information

EntryDatabase: PDB chemical components / ID: LRA
NameName: (2R)-3-(4-bromophenyl)-2-(3-hydroxyphenyl)-4-oxidanyl-2H-furan-5-one

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Chemical information

Composition
Formula: C16H11BrO4 / Number of atoms: 32 / Formula weight: 347.16 / Formal charge: 0
Others

8adf

Type: non-polymer / PDB classification: HETAIN / Three letter code: LRA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ADF
History
Create componentJul 11, 2022
Modify descriptorAug 22, 2022
Initial releaseApr 26, 2023
External linksUniChem / ChemSpider / 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

CACTVS 3.385Oc1cccc(c1)[CH]2OC(=O)C(=C2c3ccc(Br)cc3)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)C2C(=C(C(=O)O2)O)c3ccc(cc3)Br

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1)[C@H]2OC(=O)C(=C2c3ccc(Br)cc3)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)[C@@H]2C(=C(C(=O)O2)O)c3ccc(cc3)Br

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InChI

InChI 1.06InChI=1S/C16H11BrO4/c17-11-6-4-9(5-7-11)13-14(19)16(20)21-15(13)10-2-1-3-12(18)8-10/h1-8,15,18-19H/t15-/m1/s1

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InChIKey

InChI 1.06AXUOPMIBBDYMEV-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-8adf:
X-ray crystal structure of PPAR gamma ligand binding domain in complex with CZ39

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