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- ChemComp-QFC: Mezigdomide -

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Basic information

EntryDatabase: PDB chemical components / ID: QFC
NameName: Mezigdomide

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Chemical information

Composition
Formula: C32H30FN5O4 / Number of atoms: 72 / Formula weight: 567.61 / Formal charge: 0
Others

8d7u

Type: non-polymer / PDB classification: HETAIN / Three letter code: QFC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D7U
History
Create componentJun 8, 2022
Initial releaseJul 20, 2022
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)CCC1N1Cc2c(cccc2OCc2ccc(cc2)CN2CCN(CC2)c2ccc(C#N)cc2F)C1=O
CACTVS 3.385Fc1cc(ccc1N2CCN(CC2)Cc3ccc(COc4cccc5C(=O)N(Cc45)[CH]6CCC(=O)NC6=O)cc3)C#N
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)OCc3ccc(cc3)CN4CCN(CC4)c5ccc(cc5F)C#N)CN(C2=O)C6CCC(=O)NC6=O

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SMILES CANONICAL

CACTVS 3.385Fc1cc(ccc1N2CCN(CC2)Cc3ccc(COc4cccc5C(=O)N(Cc45)[C@H]6CCC(=O)NC6=O)cc3)C#N
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)OCc3ccc(cc3)CN4CCN(CC4)c5ccc(cc5F)C#N)CN(C2=O)[C@H]6CCC(=O)NC6=O

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InChI

InChI 1.03InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1

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InChIKey

InChI 1.03YTINZZFBHWSAGL-NDEPHWFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-({4-[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}oxy)methyl]phenyl}methyl)piperazin-1-yl]-3-fluorobenzonitrile
OpenEye OEToolkits 2.0.74-[4-[[4-[[2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-3~{H}-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluoranyl-benzenecarbonitrile

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PDB entries

Showing all 6 items

PDB-8d7u:
Cereblon~DDB1 bound to CC-92480 with DDB1 in the linear conformation

PDB-8d7v:
Cereblon~DDB1 bound to CC-92480 with DDB1 in the twisted conformation

PDB-8d7w:
Cereblon~DDB1 bound to CC-92480 with DDB1 in the hinged conformation

PDB-8d7z:
Cereblon-DDB1 bound to CC-92480 and Ikaros ZF1-2-3

PDB-8rq8:
Crystal structure of CRBN-midi in complex with mezigdomide

PDB-8rqc:
Crystal structure of CRBN-midi in complex with mezigdomide and IKZF1 ZF2

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