Ligand

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Ligand Name:   Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol
HET ID:   A3R PubChem:   10951514
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O[C@H]1CN[C@@H](C1)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
Standard InChI:   InChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1
Molecular Formula:   C15H24N6O11P2 Mol. Weight:   526.33215 Heavy Atoms:   34
Charge:   0 Is Chiral:   True logP:   -1.0889
HBD:   7 HBA:   17 TPSA:   273.48
#Bonds:   43 #Rotatable Bonds:   9 Shape Complexity:   0.6666667
Stereocomplexity:   0.53333336
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
ADP-ribose glycohydrolase ARH3 H3BCW1 (ADPRS_LATCH) Latimeria chalumnae 6HH5
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