P8N
Summary
| Name: | (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide |
| Synonyms: | TW22 |
| Formula: | C29 H27 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 575.081 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H27ClN6O3S/c1-16-17(2)40-29-26(16)27(21-9-11-22(30)12-10-21)32-23(28-34-33-18(3)36(28)29)14-25(38)31-15-20-6-4-19(5-7-20)8-13-24(37)35-39/h4-13,23,39H,14-15H2,1-3H3,(H,31,38)(H,35,37)/b13-8+/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | VXVJYUDHNXUFIO-NWMLYGLHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(/C=C/C(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccc(C=CC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)/C=C/C(=O)NO)c5ccc(cc5)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)C=CC(=O)NO)c5ccc(cc5)Cl)C |
