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- ChemComp-LWK: (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LWK
NameName: (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione

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Chemical information

Composition
Formula: C25H27N3O3 / Number of atoms: 58 / Formula weight: 417.5 / Formal charge: 0
Others

7u8f

Type: non-polymer / PDB classification: HETAIN / Three letter code: LWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U8F
History
Create componentMar 9, 2022
Initial releaseMar 8, 2023
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 12.01O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1CCN(Cc2ccccc2)CC1
CACTVS 3.385O=C1CC[CH](N2Cc3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCC(CC2)c3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.385O=C1CC[C@H](N2Cc3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCC(CC2)c3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)26-23)28-16-20-14-19(6-7-21(20)25(28)31)18-10-12-27(13-11-18)15-17-4-2-1-3-5-17/h1-7,14,18,22H,8-13,15-16H2,(H,26,29,30)/t22-/m0/s1

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InChIKey

InChI 1.03OMISHRJQMYQPMG-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
OpenEye OEToolkits 2.0.7(3~{S})-3-[3-oxidanylidene-6-[1-(phenylmethyl)piperidin-4-yl]-1~{H}-isoindol-2-yl]piperidine-2,6-dione

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PDB entries

Showing all 2 items

PDB-7u8f:
Ternary complex structure of Cereblon-DDB1 bound to IKZF2(ZF2) and the molecular glue DKY709

PDB-8dey:
Ternary complex structure of Cereblon-DDB1 bound to IKZF2(ZF2,3) and the molecular glue DKY709

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