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Ligand ID | MTI |
InChI | InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8+,10-,11+/m1/s1 |
InChIKey | CEGIKIXYDFDYDN-RXDXJJGDSA-O |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CSCC1C(C(C([NH2+]1)c2c[nH]c3c2N=CNC3=O)O)O | ACDLabs 10.04 | O=C1c2c(N=CN1)c(cn2)C3[NH2+]C(CSC)C(O)C3O | OpenEye OEToolkits 1.5.0 | CSC[C@@H]1[C@H]([C@H]([C@@H]([NH2+]1)c2c[nH]c3c2N=CNC3=O)O)O | CACTVS 3.341 | CSC[C@H]1[NH2+][C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23 | CACTVS 3.341 | CSC[CH]1[NH2+][CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23 |
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Formula | C12 H17 N4 O3 S |
Name | 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM; (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL; MT-IMMUCILLIN-H; MT-IMMH |
ChEMBL | |
DrugBank | DB03881 |
ZINC |
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PDB chain | 1q1g Chain E Residue 305
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