PRD_002569
Summary
| Name: | Rufomycin analog |
| Formula: | C58 H87 Cl N9 O12 |
| Fomular weight: | 1137.817 |
| Component type: | peptide-like |
| Polymer sequences: | A1A5S, MLE, NIY, ALA, A1A5T, LEU, NLE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,2S,5R,8S,11S,14R,17S,20S,22R,23R,24S)-23-butoxy-5-butyl-8-({1-[(3S)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-1H-indol-3-yl}methyl)-24-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18-hexone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | [O-][N+](=O)c1cc(ccc1O)CC1NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CCCC)NC(=O)C(CC(C)C)N2C(OCCCC)C(C)CC(N(C)C(=O)C(C)NC1=O)C2O)Cc1cn(c2ccccc21)C(C)(C)C(O)CCl |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCO[C@@H]1[C@@H](C)C[C@H]2[C](O)[N@]1[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc3cn(c4ccccc34)C(C)(C)[C@H](O)CCl)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc5ccc(O)c(c5)[N+]([O-])=O)C(=O)N[C@@H](C)C(=O)N2C |
| SMILES | CACTVS | 3.385 | CCCCO[CH]1[CH](C)C[CH]2[C](O)[N]1[CH](CC(C)C)C(=O)N[CH](CCCC)C(=O)N[CH](Cc3cn(c4ccccc34)C(C)(C)[CH](O)CCl)C(=O)N(C)[CH](CC(C)C)C(=O)N[CH](Cc5ccc(O)c(c5)[N+]([O-])=O)C(=O)N[CH](C)C(=O)N2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCC[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H]2C[C@@H](C(N([C]2O)[C@H](C(=O)N1)CC(C)C)OCCCC)C)C)C)Cc3ccc(c(c3)[N+](=O)[O-])O)CC(C)C)C)Cc4cn(c5c4cccc5)C(C)(C)[C@@H](CCl)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCCC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C2CC(C(N([C]2O)C(C(=O)N1)CC(C)C)OCCCC)C)C)C)Cc3ccc(c(c3)[N+](=O)[O-])O)CC(C)C)C)Cc4cn(c5c4cccc5)C(C)(C)C(CCl)O |
