A1JXR
Summary
| Name: | Molecular tweezer (BIRC5) |
| Formula: | C46 H37 N3 O8 P2 |
| Formal charge: | 0 |
| Formula weight: | 821.749 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 | 1.06 | InChI=1S/C46H37N3O8P2/c50-58(51,52)56-45-41-37-17-39(35-15-31-27-11-25(29(31)13-33(35)37)21-5-1-3-7-23(21)27)43(41)46(57-59(53,54)55-10-9-20-19-47-49-48-20)44-40-18-38(42(44)45)34-14-30-26-12-28(32(30)16-36(34)40)24-8-4-2-6-22(24)26/h1-8,13-16,19,25-28,37-40H,9-12,17-18H2,(H,53,54)(H,47,48,49)(H2,50,51,52)/t25-,26+,27+,28-,37-,38+,39+,40- |
| InChIKey | InChI | 1.06 | OYYLUBBHXQDOBF-KIGRTTCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)Oc1c2[C@H]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c5cc34)c2c(O[P](O)(=O)OCCc8c[nH]nn8)c9[C@H]%10C[C@H](c%11cc%12[C@@H]%13C[C@@H](c%14ccccc%13%14)c%12cc%10%11)c19 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(=O)OCCc8c[nH]nn8)c9[CH]%10C[CH](c%11cc%12[CH]%13C[CH](c%14ccccc%13%14)c%12cc%10%11)c19 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)[C@H]3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c(c8c(c7OP(=O)(O)O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H]1C[C@H]2c2c1cccc2)OP(=O)(O)OCCc1c[nH]nn1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c8c(c7OP(=O)(O)O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)OP(=O)(O)OCCc1c[nH]nn1 |
