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- ChemComp-835: (3S)-3-(5-azanyl-2-methyl-4-oxidanylidene-quinazolin-3-yl)piperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 835
NameName: (3S)-3-(5-azanyl-2-methyl-4-oxidanylidene-quinazolin-3-yl)piperidine-2,6-dione
Synonyms: (3S)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione

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Chemical information

Composition
Formula: C14H14N4O3 / Number of atoms: 35 / Formula weight: 286.286 / Formal charge: 0
Others

7pso

Type: non-polymer / PDB classification: HETAIN / Three letter code: 835 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PSO
History
Create componentSep 29, 2021
Initial releaseMar 16, 2022
Modify descriptorAug 22, 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

CACTVS 3.385CC1=Nc2cccc(N)c2C(=O)N1[CH]3CCC(=O)NC3=O
OpenEye OEToolkits 2.0.7CC1=Nc2cccc(c2C(=O)N1C3CCC(=O)NC3=O)N

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SMILES CANONICAL

CACTVS 3.385CC1=Nc2cccc(N)c2C(=O)N1[C@H]3CCC(=O)NC3=O
OpenEye OEToolkits 2.0.7CC1=Nc2cccc(c2C(=O)N1[C@H]3CCC(=O)NC3=O)N

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InChI

InChI 1.06InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)/t10-/m0/s1

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InChIKey

InChI 1.06RSNPAKAFCAAMBH-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-7pso:
Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Avadomide (CC-122)

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