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- ChemComp-P1Z: 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: P1Z
NameName: 4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione

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Chemical information

Composition
Formula: C19H20N2O2 / Number of atoms: 43 / Formula weight: 308.374 / Formal charge: 0
Others

2bxc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P1Z / Model coordinates PDB-ID: 2BXC
History
Create componentJul 26, 2005
Modify descriptorJun 4, 2011
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(c1ccccc1)N(C(=O)C2CCCC)c3ccccc3
CACTVS 3.341CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

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InChIKey

InChI 1.03VYMDGNCVAMGZFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-butyl-1,2-diphenylpyrazolidine-3,5-dione
OpenEye OEToolkits 1.5.04-butyl-1,2-diphenyl-pyrazolidine-3,5-dione

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PDB entries

Showing all 5 items

PDB-2bxc:
Human serum albumin complexed with phenylbutazone

PDB-2bxp:
Human serum albumin complexed with myristate and phenylbutazone

PDB-2bxq:
Human serum albumin complexed with myristate, phenylbutazone and indomethacin

PDB-2w98:
CRYSTAL STRUCTURE OF HUMAN ZINC-BINDING ALCOHOL DEHYDROGENASE 1 (ZADH1) IN TERNARY COMPLEX WITH NADP AND PHENYLBUTAZONE

PDB-8hck:
NMR fragment-based screening against the two PDZ do-mains of MDA-9

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