PRD_000235
Summary
| Name: | N-acetyl-L-leucyl-L-alanyl-N-[(1R,2R)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-alaninamide |
| Formula: | C22 H39 N5 O6 |
| Fomular weight: | 469.575 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, ALA, ALA |
| Non-polymer components: | ECQ, OCQ |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000108 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-leucyl-L-alanyl-N-{(2R,3R)-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]propan-2-yl]amino]propan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)C(O)C)C)C)CC(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H39N5O6/c1-11(2)9-18(26-15(6)29)22(33)25-12(3)19(30)24-13(4)20(31)27-17(14(5)28)10-16-7-8-23-21(16)32/h11-14,16-18,28H,7-10H2,1-6H3,(H,23,32)(H,24,30)(H,25,33)(H,26,29)(H,27,31)/t12-,13+,14?,16+,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | FAPGNOPTOGGBFK-BWEDKLARSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)N[CH](C[CH]1CCNC1=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC1CCNC1=O)C(C)O)NC(=O)C |
