PRD_000227
Summary
| Name: | VIRGINIAMYCIN S1 |
| Formula: | C43 H49 N7 O10 |
| Fomular weight: | 823.89 |
| Component type: | peptide-like |
| Polymer sequences: | MHW, THR, DBB, PRO, MEA, MHV, 004 |
| Non-polymer components: | |
| BIRD class: | Antibiotic, Antimicrobial |
| Represented as: | polymer |
| Description: | VIRGINIAMYCIN S1 IS A CYLIC HEPTAPEPTIDE. THE RING IS GENERATED BY LINKING RESIDUE 2 SIDE-CHAIN AND RESIDUE 7 MAIN-CHAIN. |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(6S,9S,10S,13R,15aS,22S,24aS)-22-benzyl-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3OC(C(C(=O)NC(C(=O)N1CCCC1C(=O)N(C)C(C(=O)N4C(C(=O)NC3c2ccccc2)CC(=O)CC4)Cc5ccccc5)CC)NC(=O)c6ncccc6O)C |
| InChI | InChI | 1.03 | InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53) |
| InChIKey | InChI | 1.03 | FEPMHVLSLDOMQC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)CCN3C(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H]5CCCN5C1=O)c6ccccc6 |
| SMILES | CACTVS | 3.370 | CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)CCN3C(=O)[CH](Cc4ccccc4)N(C)C(=O)[CH]5CCCN5C1=O)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C |
