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Ligand ID | 5I5 |
InChI | InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1 |
InChIKey | NTXUAWGNGBSCRS-TZQXKBMNSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)I)O)O | OpenEye OEToolkits 1.5.0 | CC1C(C(C(O1)n2cc(c3c2ncnc3N)I)O)O | CACTVS 3.341 | C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23 | CACTVS 3.341 | C[CH]1O[CH]([CH](O)[CH]1O)n2cc(I)c3c(N)ncnc23 | ACDLabs 10.04 | Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N |
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Formula | C11 H13 I N4 O3 |
Name | 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE; 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYDROFURAN-3,4-DIOL |
ChEMBL | CHEMBL66280 |
DrugBank | DB07173 |
ZINC |
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PDB chain | 2i6a Chain A Residue 500
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