PRD_000439
Summary
| Name: | ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate |
| Formula: | C30 H48 N4 O8 |
| Formal charge: | 0 |
| Fomular weight: | 592.724 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, LEU, LEU, A1X |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000312 |
| Program | Version | Name |
| ACDLabs | 10.04 | ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate |
| OpenEye OEToolkits | 1.5.0 | ethyl (2S)-2-hydroxy-4-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)amino]-4-oxo-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.341 | CCOC(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)[C@H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)O |
| InChI | InChI | 1.03 | InChI=1S/C30H48N4O8/c1-8-41-29(39)25(35)16-26(36)34(17-21(6)7)33-28(38)24(15-20(4)5)31-27(37)23(14-19(2)3)32-30(40)42-18-22-12-10-9-11-13-22/h9-13,19-21,23-25,35H,8,14-18H2,1-7H3,(H,31,37)(H,32,40)(H,33,38)/t23-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | DDKYUZVIGXLULX-SDHOMARFSA-N |
