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- ChemComp-C8Y: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: C8Y
NameName: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile
Synonyms: open form - WCK 4234

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Chemical information

Composition
Formula: C7H11N3O5S / Number of atoms: 27 / Formula weight: 249.244 / Formal charge: 0
Others

6b1h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B1H
History
Create componentSep 19, 2017
Initial releaseAug 1, 2018
Modify synonymsMar 1, 2021
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

ACDLabs 12.01O=S(O)(=O)ONC1CCC(C#N)N(C=O)C1
CACTVS 3.385O[S](=O)(=O)ON[CH]1CC[CH](C#N)N(C1)C=O
OpenEye OEToolkits 2.0.6C1CC(N(CC1NOS(=O)(=O)O)C=O)C#N

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)ON[C@@H]1CC[C@@H](C#N)N(C1)C=O
OpenEye OEToolkits 2.0.6C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C#N

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InChI

InChI 1.03InChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)/t6-,7+/m1/s1

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InChIKey

InChI 1.03QMRJJHLCVKRXGQ-RQJHMYQMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile
OpenEye OEToolkits 2.0.6[[(3~{R},6~{S})-6-cyano-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

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PDB entries

Showing all 4 items

PDB-6b1f:
Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by soaking

PDB-6b1h:
Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by co-crystallization

PDB-6b22:
Crystal structure OXA-24 beta-lactamase complexed with WCK 4234 by co-crystallization

PDB-7kit:
Crystal structure of Pseudomonas aeruginosa PBP3 in complex with WCK 4234

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