Ligand

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Ligand Name:   O5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE
HET ID:   GSU PubChem:   9547921
DrugBank:   - ChEMBL:   CHEMBL1163071
Canonical SMILES:   OC(=O)CC[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
Standard InChI:   InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1
Molecular Formula:   C15H21N7O9S Mol. Weight:   475.43375 Heavy Atoms:   32
Charge:   0 Is Chiral:   True logP:   -0.6494
HBD:   6 HBA:   16 TPSA:   263.48
#Bonds:   39 #Rotatable Bonds:   10 Shape Complexity:   0.53333336
Stereocomplexity:   0.33333334
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
MccE protein Q47510 (Q47510_ECOLX) Escherichia coli 3R9F
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