| PDB CCD ID: | A1H4B |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C23 H22 N6 O5 S |
| InChI: | InChI=1S/C23H22N6O5S/c24-20-17-21(27-10-26-20)29(11-28-17)22-19(31)18(30)16(34-22)9-35-8-12-4-14(6-15(5-12)23(32)33)13-2-1-3-25-7-13/h1-7,10-11,16,18-19,22,30-31H,8-9H2,(H,32,33)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1 |
| InChIKey: | BFTUQZBFLLCUQV-WGQQHEPDSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4)c5cccnc5)C(O)=O)[CH](O)[CH]3O | | OpenEye OEToolkits 2.0.7 | c1cc(cnc1)c2cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)c5cccnc5)C(O)=O)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 2.0.7 | c1cc(cnc1)c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
|
| Name: | 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid;
3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(pyridin-3-yl)benzoic acid |
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