Ligand
Ligand Name:   DCM-1-10
Ligand Type:   non-polymer
Ligand ID:   COVPDB84 PubChem:   10431152
Synonym(s):  
  •   chembl1206390
DrugBank:   - ChEMBL:   CHEMBL1206390
Canonical SMILES:   CC(=O)OCC1=C(N2[C@@H](\C(=C/C(=O)OC(C)(C)C)C2=O)S(=O)(=O)C1)C(O)=O
Standard InChI:   InChI=1S/C16H19NO9S/c1-8(18)25-6-9-7-27(23,24)14-10(5-11(19)26-16(2,3)4)13(20)17(14)12(9)15(21)22/h5,14H,6-7H2,1-4H3,(H,21,22)/b10-5-/t14-/m1/s1
Molecular Formula:   C16H19NO9S Mol. Weight:   401.07806 logP:   -0.247
HBD:   1 HBA:   8
#Rotatable Bonds:   4 TPSA:   144.35

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase SHV-1 P0AD64 (BLA1_KLEPN) Klebsiella pneumoniae 4JPM 1OG
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