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| Ligand ID | HR4 |
| InChI | InChI=1S/C17H17FN5O5PS2/c18-9-3-1-8(2-4-9)6-31-17-22-11-14(19)20-7-21-15(11)23(17)16-12(24)13-10(27-16)5-26-29(25,30)28-13/h1-4,7,10,12-13,16,24H,5-6H2,(H,25,30)(H2,19,20,21)/t10-,12-,13-,16-,29+/m1/s1 |
| InChIKey | HQPHMVRGPVFPCD-BVGSDMBWSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | c1cc(ccc1CSc2nc3c(ncnc3n2C4C(C5C(O4)COP(=O)(O5)S)O)N)F | | CACTVS 3.385 | Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(SCc5ccc(F)cc5)nc12 | | ACDLabs 12.01 | Fc1ccc(cc1)CSc3nc2c(ncnc2n3C5OC4COP(=O)(OC4C5O)S)N | | CACTVS 3.385 | Nc1ncnc2n([CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O)c(SCc5ccc(F)cc5)nc12 | | OpenEye OEToolkits 1.7.6 | c1cc(ccc1CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@H]5[C@H](O4)CO[P@@](=O)(O5)S)O)N)F |
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| Formula | C17 H17 F N5 O5 P S2 |
| Name | (2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4mh0 Chain E Residue 1001
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