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| Ligand ID | XF6 |
| InChI | InChI=1S/C40H46N12O17P2S/c1-17-10-22-23(11-18(17)2)52(27(55)9-6-20-4-7-21(8-5-20)36(59)47-40-49-48-19(3)72-40)29-35(45-39(61)46-37(29)60)50(22)12-24(53)30(56)25(54)13-66-70(62,63)69-71(64,65)67-14-26-31(57)32(58)38(68-26)51-16-44-28-33(41)42-15-43-34(28)51/h4-5,7-8,10-11,15-16,24-26,29-32,38,53-54,56-58H,6,9,12-14H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,46,60,61)(H,47,49,59)/t24-,25+,26+,29?,30-,31+,32+,38+/m0/s1 |
| InChIKey | OBHYXXHEJBSBHN-OHMHGEJISA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | Cc1sc(NC(=O)c2ccc(CCC(=O)N3[CH]4C(=O)NC(=O)N=C4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38)cc2)nn1 | | OpenEye OEToolkits 2.0.7 | Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)C(=O)CCc7ccc(cc7)C(=O)Nc8nnc(s8)C | | ACDLabs 12.01 | Cc1nnc(NC(=O)c2ccc(CCC(=O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C43)cc2)s1 | | OpenEye OEToolkits 2.0.7 | Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)C(=O)CCc7ccc(cc7)C(=O)Nc8nnc(s8)C | | CACTVS 3.385 | Cc1sc(NC(=O)c2ccc(CCC(=O)N3[C@@H]4C(=O)NC(=O)N=C4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38)cc2)nn1 |
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| Formula | C40 H46 N12 O17 P2 S |
| Name | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8frq Chain A Residue 901
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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