PRD_000242
Summary
| Name: | N-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-fluoro-2-hydroxypropyl]-L-phenylalaninamide |
| Formula: | C32 H43 F N4 O7 |
| Fomular weight: | 614.705 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, PHE, PHE, CF0 |
| Non-polymer components: | GLK, GLU |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000115 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-leucyl-L-phenylalanyl-N-[(2S,3S)-5-carboxy-1-fluoro-2-hydroxypentan-3-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-fluoranyl-5-oxidanyl-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc1ccccc1)Cc2ccccc2)C(O)CF |
| InChI | InChI | 1.03 | InChI=1S/C32H43FN4O7/c1-20(2)16-25(34-21(3)38)30(42)36-27(18-23-12-8-5-9-13-23)32(44)37-26(17-22-10-6-4-7-11-22)31(43)35-24(28(39)19-33)14-15-29(40)41/h4-13,20,24-28,39H,14-19H2,1-3H3,(H,34,38)(H,35,43)(H,36,42)(H,37,44)(H,40,41)/t24-,25?,26-,27-,28?/m0/s1 |
| InChIKey | InChI | 1.03 | NYVWLMCQZFBOPN-UEDNBJCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)[C@@H](O)CF |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)[CH](O)CF |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(CF)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(CF)O)NC(=O)C |
