Ligand |
||
 | ||
| Ligand Name: [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-4,5-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | ||
| HET ID: G0Z | PubChem: 145945995 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: Nc1[nH]c(=O)c2c(n1)N(CN2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N)O)O)n1cnc2c1ncnc2N)O)S)O | ||
| Standard InChI: InChI=1S/C26H41N11O22P4S/c1-35-7-37(22-12(35)23(43)34-26(29)33-22)24-16(41)14(39)9(55-24)3-52-61(46,47)58-63(50,64)59-62(48,49)53-4-10-18(57-60(44,45)51-2-8-13(38)15(40)20(28)54-8)17(42)25(56-10)36-6-32-11-19(27)30-5-31-21(11)36/h5-6,8-10,13-18,20,24-25,38-42H,2-4,7,28H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,64)(H2,27,30,31)(H3,29,33,34,43)/t8-,9-,10-,13-,14-,15-,16-,17-,18-,20-,24-,25-,63-/m1/s1 | ||
| Molecular Formula: C26H41N11O22P4S | Mol. Weight: 1015.62427 | Heavy Atoms: 64 |
| Charge: 0 | Is Chiral: True | logP: -2.1017 |
| HBD: 13 | HBA: 33 | TPSA: 565.12 |
| #Bonds: 83 | #Rotatable Bonds: 17 | Shape Complexity: 0.65384614 |
| Stereocomplexity: 0.61538464 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |