PRD_000240
Summary
| Name: | N-acetyl-L-isoleucyl-L-prolyl-L-Phenylalaninal |
| Formula: | C22 H33 N3 O4 |
| Fomular weight: | 403.515 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ILE, PRO, PHL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000113 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-isoleucyl-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2S,3S)-2-acetamido-3-methyl-pentanoyl]-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccccc1)CO)C2N(C(=O)C(NC(=O)C)C(C)CC)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C22H33N3O4/c1-4-15(2)20(23-16(3)27)22(29)25-12-8-11-19(25)21(28)24-18(14-26)13-17-9-6-5-7-10-17/h5-7,9-10,15,18-20,26H,4,8,11-14H2,1-3H3,(H,23,27)(H,24,28) |
| InChIKey | InChI | 1.03 | IZFRJYCEPCJTCL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(C)=O)C(=O)N1CCC[CH]1C(=O)N[CH](CO)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)CO)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)CO)NC(=O)C |
