PRD_000793
Summary
| Name: | ACE-AEIK-CHO ALDEHYDE peptide inhibitor |
| Formula: | C22 H41 N5 O7 |
| Fomular weight: | 487.59 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALA, GLU, ILE, LYJ |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Compound Details: | THE STARTING MOLECULE OF THIS INHIBITOR IS ALDEHYDE ACE-AEIK-CHO |
| Families: | FAM_000353 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alanyl-L-alpha-glutamyl-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-azanyl-1-oxidanyl-hexan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CCCCN)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)C)CCC(=O)O)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C22H41N5O7/c1-5-13(2)19(22(34)25-16(12-28)8-6-7-11-23)27-21(33)17(9-10-18(30)31)26-20(32)14(3)24-15(4)29/h13-14,16-17,19,28H,5-12,23H2,1-4H3,(H,24,29)(H,25,34)(H,26,32)(H,27,33)(H,30,31)/t13-,14-,16-,17-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | UBUUTIFHSPOCIU-IXPCIPTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](CO)CCCCN |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](C)NC(C)=O)C(=O)N[CH](CO)CCCCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CCCCN)CO)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C |
