Ligand

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Ligand Name:   6-amino-3-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,4-dihydro-1,3,5-triazin-2(1H)-one
HET ID:   F6G PubChem:   138753197
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)N1CN=C(NC1=O)N
Standard InChI:   InChI=1S/C8H17N4O13P3/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(23-6)2-22-27(18,19)25-28(20,21)24-26(15,16)17/h4-6,13H,1-3H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,10,11,14)/t4-,5+,6+/m0/s1
Molecular Formula:   C8H17N4O13P3 Mol. Weight:   470.16086 Heavy Atoms:   28
Charge:   0 Is Chiral:   True logP:   -1.4944
HBD:   7 HBA:   17 TPSA:   289.43
#Bonds:   32 #Rotatable Bonds:   8 Shape Complexity:   0.75
Stereocomplexity:   0.625
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 Q9Y3Z3 (SAMH1_HUMAN) Homo sapiens 6CM2
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