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- ChemComp-JO2: 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-ni... -

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Basic information

EntryDatabase: PDB chemical components / ID: JO2
NameName: 2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid

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Chemical information

Composition
Formula: C12H9N3O7 / Number of atoms: 31 / Formula weight: 307.216 / Formal charge: 0
Others

6r0v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JO2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R0V
History
Create componentMar 13, 2019
Initial releaseAug 7, 2019
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 3.385OC(=O)c1ccc(cc1C(=O)N[CH]2CC(=O)NC2=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1[N+](=O)[O-])C(=O)NC2CC(=O)NC2=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1C(=O)N[C@H]2CC(=O)NC2=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1[N+](=O)[O-])C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H9N3O7/c16-9-4-8(11(18)14-9)13-10(17)7-3-5(15(21)22)1-2-6(7)12(19)20/h1-3,8H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t8-/m0/s1

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InChIKey

InChI 1.03QDQOIENHMXVJIB-QMMMGPOBSA-N

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PDB entries

Showing all 1 items

PDB-6r0v:
Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with hydrolysis product of compound 4b

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