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- ChemComp-JNW: 2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoi... -

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Basic information

EntryDatabase: PDB chemical components / ID: JNW
NameName: 2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid

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Chemical information

Composition
Formula: C13H12N2O5 / Number of atoms: 32 / Formula weight: 276.245 / Formal charge: 0
Others

6r0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JNW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R0Q
History
Create componentMar 13, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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)c1ccccc1C(=O)N[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)/t9-/m0/s1

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InChIKey

InChI 1.03QTUSGYNZYGYXIN-VIFPVBQESA-N

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PDB entries

Showing all 1 items

PDB-6r0q:
Mutant cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with thalidomide metabolite alpha-(o-carboxybenzamido)glutarimide

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