Ligand
Ligand Name:   (CBZ)NPQ(B27) peptide
Ligand Type:   peptide-like
Ligand ID:   COVPDB524 PubChem:   44405056
Synonym(s):  
  •   chembl266096
DrugBank:   - ChEMBL:   CHEMBL266096
Canonical SMILES:   C[C@@H](O)[C@@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2
Standard InChI:   InChI=1S/C26H38N6O8S/c1-15(33)19(14-41)30-23(36)17(9-10-21(27)34)29-24(37)20-8-5-11-32(20)25(38)18(12-22(28)35)31-26(39)40-13-16-6-3-2-4-7-16/h2-4,6-7,15,17-20,33,41H,5,8-14H2,1H3,(H2,27,34)(H2,28,35)(H,29,37)(H,30,36)(H,31,39)/t15-,17+,18+,19-,20+/m1/s1
Molecular Formula:   C26H38N6O8S Mol. Weight:   594.2472 logP:   -1.3065
HBD:   7 HBA:   9
#Rotatable Bonds:   15 TPSA:   223.25

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Sortase B A0A0H2XI76 (A0A0H2XI76_STAA3) Staphylococcus aureus (strain USA300) 4LFD B27
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