PRD_000421
Summary
| Name: | ACE-PRO-ALA-PRO-PHE-ALDEHYDE |
| Formula: | C24 H32 N4 O5 |
| Fomular weight: | 456.535 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PRO, ALA, PRO, PHL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000293 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-acetyl-L-prolyl-L-alanyl-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-ethanoyl-N-[(2S)-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)Cc1ccccc1)C3N(C(=O)C(NC(=O)C2N(C(=O)C)CCC2)C)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C24H32N4O5/c1-16(25-22(31)20-10-6-12-27(20)17(2)30)24(33)28-13-7-11-21(28)23(32)26-19(15-29)14-18-8-4-3-5-9-18/h3-5,8-9,15-16,19-21H,6-7,10-14H2,1-2H3,(H,25,31)(H,26,32)/t16-,19+,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | MJWUWNGJTGOUCT-CZGNIMDHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3ccccc3)C=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH]1CCCN1C(C)=O)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3ccccc3)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C=O)NC(=O)[C@@H]3CCCN3C(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C=O)NC(=O)C3CCCN3C(=O)C |
