Ligand
Ligand Name:   relebactam
Ligand Type:   non-polymer
Ligand ID:   COVPDB989 PubChem:   44129647
Synonym(s):  
  •   1174018-99-5
  • mk-7655
  • relebactam anhydrous
  • unii-1oqf7tt3pf
  • 1oqf7tt3pf
  • chembl3112741
  • mk-7655a
  • 1174018-99-5 (free acid)
  • mk7655
  • (1r,2s,5r)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate
  • [(2s,5r)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
  • relebactam [inn]
  • sulfuric acid mono-[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl] ester
  • (-)-relebactam anhydrous
  • bdbm1858
  • schembl3721178
  • gtpl10852
  • ex-a864
  • bdbm50447651
  • mfcd28502833
  • zinc43206319
  • cs-5391
  • db12377
  • sb16968
  • as-35205
  • hy-16752
  • sulfuric acid mono-((2s,5r)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diaza-bicyclo(3.2.1)oct-6-yl) ester
  • us8487073, 1a
  • s0074
  • j3.628.086g
  • mk-7655;mk7655;mk 7655
  • j-690043
  • q27252695
  • (2s,5r)-7-oxo-n-piperidin-4-yl-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
  • (1r,2s,5r)-2-[(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate
show 34 synonym(s)
DrugBank:   DB12377 ChEMBL:   CHEMBL3112741
Canonical SMILES:   OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O
Standard InChI:   InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
Molecular Formula:   C12H20N4O6S Mol. Weight:   348.11035 logP:   -1.1424
HBD:   3 HBA:   6
#Rotatable Bonds:   4 TPSA:   128.28

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase P24735 (AMPC_PSEAE) Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) 4NK3 MK7 IC50 : 465 nM PDBBind SHOW
Beta-lactamase Q9RBQ1 (Q9RBQ1_STEMA) Stenotrophomonas maltophilia (Pseudomonas maltophilia) (Xanthomonas maltophilia) 6QW7 MK7 IC50 : 470 nM Binding MOAD SHOW
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 6QW9 JJT
-
-
SHOW
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 6QWA JJT
-
-
SHOW
Beta-lactamase W1EPV7 (W1EPV7_KLEPN) Klebsiella pneumoniae IS53 6QW8 MK7
-
-
SHOW
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 6QW9 MK7
-
-
SHOW
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 6QWB MK7
-
-
SHOW
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 6QWA MK7
-
-
SHOW
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 6QWB JJT
-
-
SHOW
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 6QWC MK7
-
-
SHOW