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- ChemComp-YOZ: (2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: YOZ
NameName: (2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
Synonyms: Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
Commentantibiotic, inhibitor*YM

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Chemical information

Composition
Formula: C12H22N4O3 / Number of atoms: 41 / Formula weight: 270.328 / Formal charge: 0
Others

8g2t

Type: non-polymer / PDB classification: HETAIN / Three letter code: YOZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G2T
History
Create componentFeb 15, 2023
Initial releaseAug 9, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1
CACTVS 3.385N[C]1(O)CC[CH](N(C1)C=O)C(=O)NC2CCNCC2
OpenEye OEToolkits 2.0.7C1CC(CN(C1C(=O)NC2CCNCC2)C=O)(N)O

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SMILES CANONICAL

CACTVS 3.385N[C@@]1(O)CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2
OpenEye OEToolkits 2.0.7C1C[C@@](CN([C@@H]1C(=O)NC2CCNCC2)C=O)(N)O

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InChI

InChI 1.06InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1

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InChIKey

InChI 1.06SWVCDWJYHKCKJJ-CMPLNLGQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
OpenEye OEToolkits 2.0.7(2~{S},5~{R})-5-azanyl-1-methanoyl-5-oxidanyl-~{N}-piperidin-4-yl-piperidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8g2t:
CRYSTAL STRUCTURE OF THE KPC-2 D179N VARIANT IN COMPLEX WITH RELEBACTAM (IMINE HYDROLYSIS INTERMEDIATE)

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