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- ChemComp-JJT: (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJT
NameName: (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid

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Chemical information

Composition
Formula: C12H20N4O3 / Number of atoms: 39 / Formula weight: 268.312 / Formal charge: 0
Others

6qwa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QWA
History
Create componentMar 6, 2019
Initial releaseAug 21, 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)N1CC(=N)CC[CH]1C(=O)NC2CCNCC2
OpenEye OEToolkits 2.0.7C1CC(=N)CN(C1C(=O)NC2CCNCC2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)N1CC(=N)CC[C@H]1C(=O)NC2CCNCC2
OpenEye OEToolkits 2.0.7C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H20N4O3/c13-8-1-2-10(16(7-8)12(18)19)11(17)15-9-3-5-14-6-4-9/h9-10,13-14H,1-7H2,(H,15,17)(H,18,19)/t10-/m0/s1

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InChIKey

InChI 1.03ANYQJLWLEZXFBO-JTQLQIEISA-N

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PDB entries

Showing all 3 items

PDB-6qw9:
Crystal structure of KPC-2 complexed with relebactam (16 hour soak)

PDB-6qwa:
Crystal structure of KPC-3 complexed with relebactam (16 hour soak)

PDB-6qwb:
Crystal structure of KPC-4 complexed with relebactam (16 hour soak)

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