PRD_000785
Summary
| Name: | Largazole |
| Formula: | C21 H29 N4 O4 S3 |
| Fomular weight: | 497.674 |
| Component type: | peptide-like |
| Polymer sequences: | 02G, GLY, BB9, 03Y, VAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000352 |
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5R,8R,11R)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1~2,5~]icosa-1(18),16(19)-diene-6,9,13-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3NCc1scc(n1)C2SCC(N2)(C(=O)NC(C(=O)OC(\C=C/CCS)C3)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H30N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17-18,25,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/t13?,17?,18-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | WMXODDMLVSBFJH-ZDYZLYPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H]1NC(=O)[C@]2(C)CS[C](N2)c3csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n3 |
| SMILES | CACTVS | 3.370 | CC(C)[CH]1NC(=O)[C]2(C)CS[C](N2)c3csc(CNC(=O)C[CH](OC1=O)C=CCCS)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@H]1C(=O)O[C@@H](CC(=O)NCc2nc(cs2)[C]3N[C@@](CS3)(C(=O)N1)C)C=CCCS |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C1C(=O)OC(CC(=O)NCc2nc(cs2)[C]3NC(CS3)(C(=O)N1)C)C=CCCS |
