PRD_000381
Summary
| Name: | SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYLKETONE |
| Formula: | C25 H35 Cl N4 O7 |
| Fomular weight: | 539.021 |
| Component type: | peptide-like |
| Polymer sequences: | SIN, ALA, ALA, PRO, HPH, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000252 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2R,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34) |
| InChIKey | InChI | 1.03 | NDDWTTUSJLUGKF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(CCl)O)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(CCl)O)NC(=O)CCC(=O)O |
