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- ChemComp-DVO: 2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: DVO
NameName: 2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

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Chemical information

Composition
Formula: C15H12N2O6 / Number of atoms: 35 / Formula weight: 316.266 / Formal charge: 0
Others

7szd

Type: non-polymer / PDB classification: HETAIN / Three letter code: DVO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SZD
History
Create componentNov 30, 2021
Initial releaseDec 14, 2022
External linksUniChem / ChemSpider / SureChEMBL / 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(O)c1ccc2C(=O)N(C(=O)c2c1)C1(C)CCC(=O)NC1=O
CACTVS 3.385C[C]1(CCC(=O)NC1=O)N2C(=O)c3ccc(cc3C2=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1(CCC(=O)NC1=O)N2C(=O)c3ccc(cc3C2=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CCC(=O)NC1=O)N2C(=O)c3ccc(cc3C2=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@]1(CCC(=O)NC1=O)N2C(=O)c3ccc(cc3C2=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H12N2O6/c1-15(5-4-10(18)16-14(15)23)17-11(19)8-3-2-7(13(21)22)6-9(8)12(17)20/h2-3,6H,4-5H2,1H3,(H,21,22)(H,16,18,23)/t15-/m1/s1

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InChIKey

InChI 1.03VWVJRXADTDRXRW-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
OpenEye OEToolkits 2.0.72-[(3~{R})-3-methyl-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7szd:
Crystal Structure Analysis of human PRPK complex with a compound

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