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- ChemComp-8W7: (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8W7
NameName: (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione

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Chemical information

Composition
Formula: C25H27N3O5 / Number of atoms: 60 / Formula weight: 449.499 / Formal charge: 0
Others

5v3o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8W7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V3O
History
Create componentMar 8, 2017
Initial releaseMay 3, 2017
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 12.01c1cc(c2c(c1)C(N(C2)C3C(NC(CC3)=O)=O)=O)OCc5ccc(CN4CCOCC4)cc5
CACTVS 3.385O=C1CC[CH](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)C5CCC(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.385O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)[C@H]5CCC(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1

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InChIKey

InChI 1.03IXZOHGPZAQLIBH-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
OpenEye OEToolkits 2.0.6(3~{S})-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione

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PDB entries

Showing all 4 items

PDB-5v3o:
Cereblon in complex with DDB1 and CC-220

PDB-7ps9:
Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Iberdomide (CC-220)

PDB-8d80:
Cereblon~DDB1 bound to Iberdomide and Ikaros ZF1-2-3

PDB-8u15:
The ternary complex structure of DDB1-CRBN-SALL4(ZF1,2)-short bound to CC-220

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