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- ChemComp-OPB: 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: OPB
NameName: 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
Synonyms: OXYPHENBUTAZONE

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Chemical information

Composition
Formula: C19H20N2O3 / Number of atoms: 44 / Formula weight: 324.374 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: OPB
History
Create componentAug 19, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 10.04O=C2N(c1ccc(O)cc1)N(C(=O)C2CCCC)c3ccccc3
CACTVS 3.341CCCC[CH]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCCC1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03HFHZKZSRXITVMK-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
OpenEye OEToolkits 1.5.0(4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenyl-pyrazolidine-3,5-dione

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PDB entries

Showing all 3 items

PDB-1q7a:
Crystal structure of the complex formed between russell's viper phospholipase A2 and an antiinflammatory agent oxyphenbutazone at 1.6A resolution

PDB-2bxb:
Human serum albumin complexed with oxyphenbutazone

PDB-2bxo:
Human serum albumin complexed with myristate and oxyphenbutazone

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