Ligand name: (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
PDB ligand accession: U8B
DrugBank: n/a
PubChem: 155907526
ChEMBL: n/a
InChI Key: BVLPJUGYSWKCGB-HCIHMXRSSA-N
SMILES: c1ccc(cc1)CC2(C(=O)NC(C(=O)N2)(CO)S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Drug action: n/a

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic acids and derivatives
    • Class: Carboxylic acids and derivatives
      • Subclass: Amino acids, peptides, and analogues

List of PDB structures and/or AlphaFold models with target protein B0Y813

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name	LigPlot
7NC6	Download	Experimental	e7nc6A1 e7nc6A2 e7nc6B2 e7nc6A1 e7nc6B1 e7nc6B2 e7nc6C1 e7nc6C2 e7nc6D1 e7nc6C1 e7nc6D1 e7nc6D2 e7nc6E1 e7nc6E2 e7nc6F2 e7nc6E1 e7nc6F1 e7nc6F2	Repetitive alpha hairpins Thioredoxin-like Repetitive alpha hairpins Repetitive alpha hairpins Thioredoxin-like Repetitive alpha hairpins Repetitive alpha hairpins Thioredoxin-like Repetitive alpha hairpins Repetitive alpha hairpins Repetitive alpha hairpins Thioredoxin-like Repetitive alpha hairpins Thioredoxin-like Repetitive alpha hairpins Repetitive alpha hairpins Thioredoxin-like Repetitive alpha hairpins	LigPlot