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| Ligand ID | TQR |
| InChI | InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 |
| InChIKey | GAKJJSAXUFZQTL-XVFCMESISA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](S2)CO)O)O | | OpenEye OEToolkits 2.0.7 | C1=CN(C(=O)N=C1N)C2C(C(C(S2)CO)O)O | | CACTVS 3.385 | NC1=NC(=O)N(C=C1)[CH]2S[CH](CO)[CH](O)[CH]2O | | CACTVS 3.385 | NC1=NC(=O)N(C=C1)[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O |
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| Formula | C9 H13 N3 O4 S |
| Name | 4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8j5e Chain A Residue 301
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[Download structure with residue number starting from 1]
[View ligand structure]
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