A1CTF
Summary
| Name: | 2-{4-[(1R,2S)-2-{[(3S)-3-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)pyrrolidin-1-yl]methyl}cyclopropyl]-2-methyl-1H-1,3-benzimidazol-1-yl}-N-(2,4,6-trichlorophenyl)acetamide |
| Formula: | C28 H32 Cl3 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 625.009 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-{4-[(1R,2S)-2-{[(3S)-3-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)pyrrolidin-1-yl]methyl}cyclopropyl]-2-methyl-1H-1,3-benzimidazol-1-yl}-N-(2,4,6-trichlorophenyl)acetamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-[4-[(1~{R},2~{S})-2-[[(3~{S})-3-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]pyrrolidin-1-yl]methyl]cyclopropyl]-2-methyl-benzimidazol-1-yl]-~{N}-[2,4,6-tris(chloranyl)phenyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=S1(=O)CCN(CC1)C1CCN(CC2CC2c2cccc3n(CC(=O)Nc4c(Cl)cc(Cl)cc4Cl)c(C)nc32)C1 |
| InChI | InChI | 1.06 | InChI=1S/C28H32Cl3N5O3S/c1-17-32-27-21(22-11-18(22)14-34-6-5-20(15-34)35-7-9-40(38,39)10-8-35)3-2-4-25(27)36(17)16-26(37)33-28-23(30)12-19(29)13-24(28)31/h2-4,12-13,18,20,22H,5-11,14-16H2,1H3,(H,33,37)/t18-,20+,22-/m1/s1 |
| InChIKey | InChI | 1.06 | NSJWRHNSDCJZHU-KAGYGMCKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc2c(cccc2n1CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)[C@@H]4C[C@@H]4CN5CC[C@@H](C5)N6CC[S](=O)(=O)CC6 |
| SMILES | CACTVS | 3.385 | Cc1nc2c(cccc2n1CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)[CH]4C[CH]4CN5CC[CH](C5)N6CC[S](=O)(=O)CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1nc2c(cccc2n1CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)[C@@H]4C[C@@H]4CN5CC[C@@H](C5)N6CCS(=O)(=O)CC6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1nc2c(cccc2n1CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)C4CC4CN5CCC(C5)N6CCS(=O)(=O)CC6 |
