Ligand

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Ligand Name:   3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
HET ID:   NGT PubChem:   5289024
DrugBank:   DB03747 ChEMBL:   CHEMBL257158
Canonical SMILES:   OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O)O)C
Standard InChI:   InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
Molecular Formula:   C8H13NO4S Mol. Weight:   219.25812 Heavy Atoms:   14
Charge:   0 Is Chiral:   True logP:   -1.6052
HBD:   3 HBA:   6 TPSA:   107.58
#Bonds:   20 #Rotatable Bonds:   1 Shape Complexity:   0.875
Stereocomplexity:   0.625
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Beta-N-acetylhexosaminidase D9ISE0 (D9ISE0_VIBHA) Vibrio harveyi 6K35
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