PRD_001096
Summary
| Name: | TMC-95A |
| Formula: | C33 H38 N6 O10 |
| Fomular weight: | 678.689 |
| Component type: | peptide-like |
| Polymer sequences: | 1QQ, TYR, ASN, R4K, AKK |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | KNOWN AS PROTEASOME INHIBITOR, TMC-95A INHIBITED THE CHYMOTRYPSIN-LIKE (CHT-L), TRYPSIN-LIKE (T-L), AND PEPTIDYLGLUTAMYL-PEPTIDE HYDROLYZING (PGPH) ACTIVITIES OF 20S PROTEASOME |
| Families: | FAM_000340 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/t15?,20?,21?,25?,27?,33-/m0/s1 |
| InChIKey | InChI | 1.03 | ZIAXNZCTODBCKW-FGKZKZRFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C |
| SMILES | CACTVS | 3.370 | CC[CH](C)C(=O)C(=O)N[CH]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH](O)[CH](NC(=O)[CH](CC(N)=O)NC1=O)C(=O)NC=CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(c(c2)-c3cccc4c3NC(=O)[C@]4([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\C)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(=O)C(=O)NC1Cc2ccc(c(c2)-c3cccc4c3NC(=O)C4(C(C(NC(=O)C(NC1=O)CC(=O)N)C(=O)NC=CC)O)O)O |
