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- ChemComp-DO0: 4-hydroxy-2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1H-isoindole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DO0
NameName: 4-hydroxy-2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione

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Chemical information

Composition
Formula: C14H12N2O5 / Number of atoms: 33 / Formula weight: 288.255 / Formal charge: 0
Others

7szc

Type: non-polymer / PDB classification: HETAIN / Three letter code: DO0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SZC
History
Create componentNov 30, 2021
Initial releaseDec 14, 2022
External linksUniChem / ChemSpider / BindingDB / PubChem / 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=C1NC(=O)CCC1(C)N1C(=O)c2cccc(O)c2C1=O
CACTVS 3.385C[C]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O)c3C2=O
OpenEye OEToolkits 2.0.7CC1(CCC(=O)NC1=O)N2C(=O)c3cccc(c3C2=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O)c3C2=O
OpenEye OEToolkits 2.0.7CC1(CCC(=O)NC1=O)N2C(=O)c3cccc(c3C2=O)O

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InChI

InChI 1.03InChI=1S/C14H12N2O5/c1-14(6-5-9(18)15-13(14)21)16-11(19)7-3-2-4-8(17)10(7)12(16)20/h2-4,17H,5-6H2,1H3,(H,15,18,21)/t14-/m1/s1

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InChIKey

InChI 1.03BAYMXHFHBGSGCP-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.72-[3-methyl-2,6-bis(oxidanylidene)piperidin-3-yl]-4-oxidanyl-isoindole-1,3-dione

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PDB entries

Showing all 1 items

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

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