5WQ
Summary
| Name: | Rifampin |
| Formula: | C43 H64 N4 O11 |
| Formal charge: | 0 |
| Formula weight: | 812.988 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C43H64N4O11/c1-11-56-41-28(7)38(51)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(39(33)52)45-42(53)24(3)14-12-13-23(2)36(49)26(5)37(50)27(6)40(58-29(8)48)25(4)32(55-10)15-20-57-43(54)34(31)41/h12-13,15,20-21,23-27,32,37,40,43-44,50-52,54H,11,14,16-19,22H2,1-10H3,(H,45,53)/b13-12+,20-15-/t23-,24+,25-,26+,27+,32-,37-,40-,43-/m1/s1 |
| InChIKey | InChI | 1.03 | GKIQTWBZJKGLKG-FVKVYWJVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1c(C)c(O)c2c(O)c3NC(=O)[C@@H](C)C/C=C/[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)\C=C/O[C@@H](O)c1c2cc3CNN4CCN(C)CC4 |
| SMILES | CACTVS | 3.385 | CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCOc1c(c(c2c3c1[C@@H](O/C=C\[C@H]([C@H]([C@H]([C@H]([C@@H]([C@H](C(=O)[C@@H](/C=C/C[C@@H](C(=O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C)C)O)C)OC(=O)C)C)OC)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCOc1c(c(c2c3c1C(OC=CC(C(C(C(C(C(C(=O)C(C=CCC(C(=O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C)C)O)C)OC(=O)C)C)OC)O)O)C |
