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- ChemComp-JOH: 2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindo... -

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Basic information

EntryDatabase: PDB chemical components / ID: JOH
NameName: 2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione

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Chemical information

Composition
Formula: C12H7N3O6 / Number of atoms: 28 / Formula weight: 289.2 / Formal charge: 0
Others

6r0s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JOH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R0S
History
Create componentMar 13, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385[O-][N+](=O)c1cccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3CC(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C12H7N3O6/c16-8-4-7(10(17)13-8)14-11(18)5-2-1-3-6(15(20)21)9(5)12(14)19/h1-3,7H,4H2,(H,13,16,17)/t7-/m0/s1

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InChIKey

InChI 1.03NSOHSQDNWATGPD-ZETCQYMHSA-N

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PDB entries

Showing all 1 items

PDB-6r0s:
Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with compound 4a and hydrolysis product

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