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- ChemComp-JOQ: [4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: JOQ
NameName: [4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate

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Chemical information

Composition
Formula: C13H15N3O4 / Number of atoms: 35 / Formula weight: 277.276 / Formal charge: 0
Others

6r18

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JOQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R18
History
Create componentMar 14, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385NCc1ccc(COC(=O)N[CH]2CC(=O)NC2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CN)COC(=O)N[C@H]2CC(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C13H15N3O4/c14-6-8-1-3-9(4-2-8)7-20-13(19)15-10-5-11(17)16-12(10)18/h1-4,10H,5-7,14H2,(H,15,19)(H,16,17,18)/t10-/m0/s1

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InChIKey

InChI 1.03PPHDAIUDWPTCMT-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-6r18:
Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with compound 11a

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