Structure of PDB 5tc7 Chain A Binding Site BS01 |
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| Ligand ID | MTH |
| InChI | InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1 |
| InChIKey | WBPLMFVTQMIPLW-MFYTUXHUSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2ncnc3N)O)O | | CACTVS 3.341 | CSC[CH]1O[CH]([CH](O)[CH]1O)n2ccc3c(N)ncnc23 | | CACTVS 3.341 | CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(N)ncnc23 | | ACDLabs 10.04 | S(C)CC3OC(n2ccc1c(ncnc12)N)C(O)C3O | | OpenEye OEToolkits 1.5.0 | CSCC1C(C(C(O1)n2ccc3c2ncnc3N)O)O |
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| Formula | C12 H16 N4 O3 S |
| Name | 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN |
| ChEMBL | CHEMBL551561 |
| DrugBank | DB02933 |
| ZINC | ZINC000005141416
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| PDB chain | 5tc7 Chain A Residue 304
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