PRD_002366
Summary
| Name: | Phalloidin |
| Formula: | C35 H48 N8 O11 S |
| Fomular weight: | 788.868 |
| Component type: | peptide-like |
| Polymer sequences: | TRP, EEP, ALA, DTH, CYS, HYP, ALA |
| Non-polymer components: | |
| BIRD class: | Toxin |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18+,22-,23-,24-,25-,26+,35+/m0/s1 |
| InChIKey | InChI | 1.06 | KPKZJLCSROULON-UFJPKWPZSA-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]2Cc3c([nH]c4ccccc34)SC[C@H](NC1=O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C(=O)N2 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]1NC(=O)[CH](C)NC(=O)[CH](C[C](C)(O)CO)NC(=O)[CH]2Cc3c([nH]c4ccccc34)SC[CH](NC1=O)C(=O)N5C[CH](O)C[CH]5C(=O)N[CH](C)C(=O)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N[C@H]2Cc3c4ccccc4[nH]c3SC[C@@H](C(=O)N5C[C@@H](C[C@H]5C(=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)NC2Cc3c4ccccc4[nH]c3SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O |
