PRD_000239
Summary
| Name: | N-acetyl-L-alpha-aspartyl-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide |
| Formula: | C19 H29 F N4 O9 |
| Fomular weight: | 476.453 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, VAL, ALA, ASP, CF0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000112 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-5-fluoranyl-4-oxidanylidene-pentanoic 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)CF)CC(=O)O)C)C(C)C)CC(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C19H29FN4O9/c1-8(2)16(24-18(32)12(6-15(29)30)22-10(4)25)19(33)21-9(3)17(31)23-11(5-14(27)28)13(26)7-20/h8-9,11-12,16H,5-7H2,1-4H3,(H,21,33)(H,22,25)(H,23,31)(H,24,32)(H,27,28)(H,29,30)/t9-,11+,12?,16?/m0/s1 |
| InChIKey | InChI | 1.03 | YXORVUGPTYBNIK-DFEGOZKCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(=O)CF |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)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)CF)NC(=O)C(CC(=O)O)NC(=O)C |
