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| Ligand ID | TM1 |
| InChI | InChI=1S/C16H15N8O13P/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(35-15)3-34-38(31,32)33)36-16(37-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-7,11-12,15H,3H2,(H2,17,18,19)(H2,31,32,33)/t6?,7-,11-,12-,15-,16-/m1/s1 |
| InChIKey | OHPXFACYTRBVRA-DLHKNTDHSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N | | CACTVS 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[CH](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O | | CACTVS 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)C(=C[C@H](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O | | ACDLabs 12.01 | [O-][N+](=O)C5=CC([N+]([O-])=O)C=C([N+]([O-])=O)C15OC4C(O1)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)O | | OpenEye OEToolkits 1.7.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N |
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| Formula | C16 H15 N8 O13 P |
| Name | 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 3w5a Chain A Residue 1001
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