PRD_002394
Summary
| Name: | UAW248 |
| Formula: | C30 H45 N5 O7 |
| Fomular weight: | 587.708 |
| Component type: | peptide-like |
| Polymer sequences: | UZ7, LEU, LEU, UZ4, UZ1 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | phenyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H45N5O7/c1-17(2)14-23(34-28(39)24(15-18(3)4)35-30(41)42-21-8-6-5-7-9-21)27(38)33-22(16-19-12-13-31-26(19)37)25(36)29(40)32-20-10-11-20/h5-9,17-20,22-25,36H,10-16H2,1-4H3,(H,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t19-,22-,23-,24-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | IGDLSQOGJIZIPE-FUBBUTDDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)Oc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NC3CC3 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)Oc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)C(=O)NC3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC2CC2)O)NC(=O)[C@H](CC(C)C)NC(=O)Oc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)NC(=O)C(CC(C)C)NC(=O)Oc3ccccc3 |
