PRD_002379
Summary
| Name: | thiopeptide TP1 |
| Formula: | C83 H108 N19 O17 S2 |
| Fomular weight: | 1707.993 |
| Component type: | peptide-like |
| Polymer sequences: | DHA, TRP, GLY, PHE, ILE, TYR, LYS, THR, LEU, LYS, DHA, DHA, GLY, DHA, BB9, DHA, BB9, MOH |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C5=CC=C(N[C]5C6=CS[C](N6)C(=C)NC(=O)CNC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc7ccc(O)cc7)NC1=O)[C@@H](C)O)[C]8NC(=CS8)C(=O)OC |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](Cc2ccccc2)NC(=O)CNC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)C5=CC=C(N[C]5C6=CS[C](N6)C(=C)NC(=O)CNC(=O)C(=C)NC(=O)C(=C)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc7ccc(O)cc7)NC1=O)[CH](C)O)[C]8NC(=CS8)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(=C)C(=O)NC(=C)C(=O)NCC(=O)NC(=C)[C]2NC(=CS2)[C]3C(=CC=C(N3)[C]4NC(=CS4)C(=O)OC)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)Cc5ccccc5)Cc6c[nH]c7c6cccc7)CCCC[NH3+])CC(C)C)[C@@H](C)O)CCCC[NH3+])Cc8ccc(cc8)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NCC(=O)NC(=C)[C]2NC(=CS2)[C]3C(=CC=C(N3)[C]4NC(=CS4)C(=O)OC)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)Cc5ccccc5)Cc6c[nH]c7c6cccc7)CCCC[NH3+])CC(C)C)C(C)O)CCCC[NH3+])Cc8ccc(cc8)O |
