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- ChemComp-C8V: (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8V
NameName: (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide
Synonyms: OPEN FORM - Zidebactam

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Chemical information

Composition
Formula: C13H23N5O7S / Number of atoms: 49 / Formula weight: 393.416 / Formal charge: 0
Others

6b1j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B1J
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(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCCC2)=O)(O)=O
CACTVS 3.385O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCCNC2
OpenEye OEToolkits 2.0.6C1CC(CNC1)C(=O)NNC(=O)C2CCC(CN2C=O)NOS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCCNC2
OpenEye OEToolkits 2.0.6C1C[C@H](CNC1)C(=O)NNC(=O)[C@@H]2CC[C@H](CN2C=O)NOS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C13H23N5O7S/c19-8-18-7-10(17-25-26(22,23)24)3-4-11(18)13(21)16-15-12(20)9-2-1-5-14-6-9/h8-11,14,17H,1-7H2,(H,15,20)(H,16,21)(H,22,23,24)/t9-,10-,11+/m1/s1

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InChIKey

InChI 1.03KMYLRFCWFBWPGR-MXWKQRLJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide
OpenEye OEToolkits 2.0.6[[(3~{R},6~{S})-1-methanoyl-6-[[[(3~{R})-piperidin-3-yl]carbonylamino]carbamoyl]piperidin-3-yl]amino] hydrogen sulfate

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PDB entries

Showing all 5 items

PDB-6b1j:
Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by soaking

PDB-6b1w:
Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by co-crystallization

PDB-6t5y:
Crystal structure of AmpC from E.coli with Zidebactam (WCK 5107)

PDB-7kiw:
Crystal structure of Pseudomonas aeruginosa PBP3 in complex with zidebactam

PDB-9io7:
Crystal Structure of SME-1 Carbapenemase in complex with Zidebactam

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