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- ChemComp-X97: 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: X97
NameName: 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione

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Chemical information

Composition
Formula: C28H32N4O4 / Number of atoms: 68 / Formula weight: 488.578 / Formal charge: 0
Others

3eq9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EQ9 / Model coordinates details: not provided
History
Create componentOct 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listJan 11, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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(N1CCCC1)C5N(C(=O)CCCN4C(=O)C(c2ccccc2)(c3ccccc3)NC4=O)CCC5
CACTVS 3.370O=C(CCCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3)N4CCC[CH]4C(=O)N5CCCC5
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(=O)N3CCCC3C(=O)N4CCCC4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.370O=C(CCCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3)N4CCC[C@H]4C(=O)N5CCCC5
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(=O)N3CCC[C@H]3C(=O)N4CCCC4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C28H32N4O4/c33-24(31-19-9-15-23(31)25(34)30-17-7-8-18-30)16-10-20-32-26(35)28(29-27(32)36,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,11-14,23H,7-10,15-20H2,(H,29,36)/t23-/m0/s1

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InChIKey

InChI 1.03PHYVMRFCTLZIHY-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
OpenEye OEToolkits 1.7.03-[4-oxo-4-[(2S)-2-pyrrolidin-1-ylcarbonylpyrrolidin-1-yl]butyl]-5,5-diphenyl-imidazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3eq9:
Prolyl oligopeptidase complexed with R-Pro-(decarboxy-Pro)-Type inhibitors

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