Ligand

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Ligand Name:   5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine
HET ID:   7MC PubChem:   51049659
DrugBank:   - ChEMBL:   CHEMBL1738756
Canonical SMILES:   NCCCO[P@](=O)(NC(=O)[C@@H](NC(=O)C)CC(=O)O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Standard InChI:   InChI=1S/C19H29N8O10P/c1-9(28)25-10(5-12(29)30)18(33)26-38(34,35-4-2-3-20)36-6-11-14(31)15(32)19(37-11)27-8-24-13-16(21)22-7-23-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,25,28)(H,29,30)(H2,21,22,23)(H,26,33,34)/t10-,11+,14+,15+,19+,38+/m0/s1
Molecular Formula:   C19H29N8O10P Mol. Weight:   560.4549 Heavy Atoms:   38
Charge:   0 Is Chiral:   True logP:   -0.3233
HBD:   7 HBA:   18 TPSA:   286.17
#Bonds:   45 #Rotatable Bonds:   15 Shape Complexity:   0.57894737
Stereocomplexity:   0.31578946
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
MccE protein Q47510 (Q47510_ECOLX) Escherichia coli 3R9G
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