PRD_000341
Summary
| Name: | (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide |
| Formula: | C37 H51 N5 O6 |
| Formal charge: | 0 |
| Fomular weight: | 661.831 |
| Component type: | peptide-like |
| Polymer sequences: | QNC, THR, PKC, R35, D0M |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000212 |
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-tert-butyl-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]-N~4~-(pentan-3-yl)butanediamide |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-2-(quinolin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butyl]-N'-pentan-3-yl-butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C |
| SMILES | CACTVS | 3.370 | CCC(CC)NC(=O)C[CH](C(=O)NC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccc3ccccc3n2)[CH](C)O)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(CC)NC(=O)CC(C(=O)NCC(C(Cc1ccccc1)NC(=O)C(C(C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23-,27+,30+,31-,33+/m1/s1 |
| InChIKey | InChI | 1.03 | LUQGXGNLGWQNMB-BJPNTFJISA-N |
