| PDB CCD ID: | A1H3D |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C18 H19 N5 O5 S |
| InChI: | InChI=1S/C18H19N5O5S/c19-15-12-16(21-7-20-15)23(8-22-12)17-14(25)13(24)11(28-17)6-29-5-9-2-1-3-10(4-9)18(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H,26,27)(H2,19,20,21) |
| InChIKey: | FRBGIZZDIAVFAN-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cccc(c4)C(O)=O)[C@H](O)[C@@H]3O | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)C(=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)C(=O)O)CSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cccc(c4)C(O)=O)[CH](O)[CH]3O |
|
| Name: | 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid |
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