PRD_002301
Summary
| Name: | |
| Formula: | C35 H47 N8 O11 S |
| Fomular weight: | 787.86 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, 2TL, DCY, HYP, ALA, TRP, EEP |
| Non-polymer components: | |
| BIRD class: | Toxin |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H47N8O11S/c1-15-27(47)38-21-10-20-19-7-5-6-8-24(19)43-34(20)55(43)13-23(33(53)42-12-18(46)9-25(42)31(51)37-15)40-32(52)26(17(3)45)41-28(48)16(2)36-30(50)22(39-29(21)49)11-35(4,54)14-44/h5-8,15-18,21-23,25-26,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,41,48)/t15-,16-,17+,18+,21-,22-,23+,25-,26+,35+,43+/m0/s1 |
| InChIKey | InChI | 1.06 | AAHAGPWCMMWIRO-BTSMRHIBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@@H]2Cc3c4ccccc4n5[S@](C[C@@H](NC1=O)C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C(=O)N2)c35 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]1NC(=O)[CH](C)NC(=O)[CH](C[C](C)(O)CO)NC(=O)[CH]2Cc3c4ccccc4n5[S](C[CH](NC1=O)C(=O)N6C[CH](O)C[CH]6C(=O)N[CH](C)C(=O)N2)c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N[C@H]2Cc3c4ccccc4n5c3[S]5C[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)C)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)NC2Cc3c4ccccc4n5c3[S]5CC(C(=O)N6CC(CC6C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O |
