PRD_001013
Summary
| Name: | Peptide Inhibitor (ACE)ADVAD-CHO |
| Formula: | C21 H33 N5 O10 |
| Fomular weight: | 515.514 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALA, ASP, VAL, ALA, ASA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000262 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alanyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC(=O)O)C)C(C)C)CC(=O)O)C(NC(=O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H33N5O10/c1-9(2)17(21(36)23-11(4)18(33)24-13(8-27)6-15(29)30)26-20(35)14(7-16(31)32)25-19(34)10(3)22-12(5)28/h8-11,13-14,17H,6-7H2,1-5H3,(H,22,28)(H,23,36)(H,24,33)(H,25,34)(H,26,35)(H,29,30)(H,31,32)/t10-,11-,13+,14-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | SXUGDAZTOIOCRA-NXWHILTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](C)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C |
