PRD_002561
Summary
| Name: | Orfamide A |
| Formula: | C64 H114 N10 O17 |
| Fomular weight: | 1295.647 |
| Component type: | peptide-like |
| Polymer sequences: | LEU, DGL, 2TL, 28J, DLE, DSN, LEU, LEU, DSN, VAL |
| Non-polymer components: | |
| Represented as: | polymer |
| Compound Details: | Cyclic lipopeptide with antifungal activity |
| Description: | Cyclic lipopeptide |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-5-[[(3~{S},6~{R},9~{S},12~{S},15~{R},18~{R},21~{R},24~{R},25~{R})-21-[(2~{S})-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2~{S})-4-methyl-2-[[(3~{R})-3-oxidanyltetradecanoyl]amino]pentanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(C)C |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCC[CH](O)CC(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC1=O)[CH](C)CC)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O |
