Ligand

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Ligand Name:   2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose
HET ID:   TMX PubChem:   7788282
DrugBank:   - ChEMBL:   CHEMBL1236336
Canonical SMILES:   OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)[N+](C)(C)C
Standard InChI:   InChI=1S/C9H20NO5/c1-10(2,3)6-8(13)7(12)5(4-11)15-9(6)14/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6-,7-,8-,9-/m1/s1
Molecular Formula:   C9H20NO5+ Mol. Weight:   222.2588 Heavy Atoms:   15
Charge:   1 Is Chiral:   True logP:   -2.5075
HBD:   4 HBA:   5 TPSA:   90.15
#Bonds:   20 #Rotatable Bonds:   2 Shape Complexity:   1.0
Stereocomplexity:   0.5555556
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Beta-hexosaminidase Q06GJ0 (Q06GJ0_OSTFU) Ostrinia furnacalis 3VTR Ki : 2714.0 nM PDBBind SHOW
Beta-hexosaminidase Q06GJ0 (Q06GJ0_OSTFU) Ostrinia furnacalis 3VTR Ki : 2714.0 nM Binding MOAD SHOW
Beta-hexosaminidase Q06GJ0 (Q06GJ0_OSTFU) Ostrinia furnacalis 3NSN
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