Ligand
Ligand Name:   (1S,5R)-2-{[(4S)-azepan-4-yl]carbamoyl}-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB1509 PubChem:   24763066
Synonym(s):  
  •   chembl598776
  • schembl3605329
  • bdbm50309899
  • mk-8712
  • (1r,5s)-4-[[(4s)-azepan-4-yl]carbamoyl]-6-oxo-4,7-diazabicyclo[3.2.0]heptane-7-sulfonic acid
  • (1s,5r)-2-((s)-azepan-4-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
  • (1s,5r)-2-{[(4s)-azepan-4-ylamino]carbonyl}-7-oxo-2,6-diazabicyclo-[3.2.0]-heptane-6-sulfonic acid
  • (1s,5r)-2-{[(4s)-azepan-4-ylamino]carbonyl}-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
show 7 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL598776
Canonical SMILES:   OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]1CCCNCC1
Standard InChI:   InChI=1S/C12H20N4O5S/c17-11-10-9(16(11)22(19,20)21)4-7-15(10)12(18)14-8-2-1-5-13-6-3-8/h8-10,13H,1-7H2,(H,14,18)(H,19,20,21)/t8-,9+,10-/m0/s1
Molecular Formula:   C12H20N4O5S Mol. Weight:   332.11545 logP:   -1.074
HBD:   3 HBA:   5
#Rotatable Bonds:   2 TPSA:   119.05

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) 2WZX ZX0 IC50 : 1000 nM PDBBind SHOW