PRD_001030
Summary
| Name: | ACE-PHE-GLU-LYS-ALA chloromethylketone INHIBITOR |
| Formula: | C26 H41 Cl N5 O7 |
| Fomular weight: | 571.086 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PHE, GLU, LYS, ALV, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000294 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-phenylalanyl-L-alpha-glutamyl-6-ammonio-N-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]-L-norleucinamide |
| OpenEye OEToolkits | 1.7.6 | [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-[[(2S)-4-chloranyl-3-oxidanyl-butan-2-yl]amino]-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCC(=O)O)CCCC[NH3+])C |
| InChI | InChI | 1.03 | InChI=1S/C26H40ClN5O7/c1-16(22(34)15-27)29-24(37)19(10-6-7-13-28)31-25(38)20(11-12-23(35)36)32-26(39)21(30-17(2)33)14-18-8-4-3-5-9-18/h3-5,8-9,16,19-22,34H,6-7,10-15,28H2,1-2H3,(H,29,37)(H,30,33)(H,31,38)(H,32,39)(H,35,36)/p+1 |
| InChIKey | InChI | 1.03 | IQQFCUWOUHAXMY-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(C)=O)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(CCl)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(CCl)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C |
