Ligand

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Ligand Name:   (2~{R},3~{S},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-oxane-2,3,5-triol
HET ID:   6BV PubChem:   446426
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
Standard InChI:   InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12+/m1/s1
Molecular Formula:   C12H22O10S Mol. Weight:   358.3621 Heavy Atoms:   23
Charge:   0 Is Chiral:   True logP:   -4.6806
HBD:   8 HBA:   11 TPSA:   205.6
#Bonds:   34 #Rotatable Bonds:   4 Shape Complexity:   1.0
Stereocomplexity:   0.8333333
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
barley exohydrolaseI W434F mutant A0A287SCR5 (A0A287SCR5_HORVV) Hordeum vulgare 6JGA
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