PRD_002367
Summary
| Name: | |
| Formula: | C41 H55 N17 O8 |
| Fomular weight: | 913.984 |
| Component type: | peptide-like |
| Polymer sequences: | 9TK, PYB, BAL, IMT, PYB, BAL, IMT, BAL, DIB |
| Non-polymer components: | |
| Represented as: | single molecule |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C41H55N17O8/c1-53(2)17-8-12-42-31(59)9-13-46-39(64)35-51-29(23-57(35)6)49-32(60)10-14-45-38(63)28-20-26(22-56(28)5)48-41(66)36-52-30(24-58(36)7)50-33(61)11-15-44-37(62)27-19-25(21-55(27)4)47-40(65)34-43-16-18-54(34)3/h16,18-24H,8-15,17H2,1-7H3,(H,42,59)(H,44,62)(H,45,63)(H,46,64)(H,47,65)(H,48,66)(H,49,60)(H,50,61) |
| InChIKey | InChI | 1.06 | ULZCDJHHLGRVCB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C |
| SMILES | CACTVS | 3.385 | CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)Nc5cn(c(n5)C(=O)NCCC(=O)NCCCN(C)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)Nc5cn(c(n5)C(=O)NCCC(=O)NCCCN(C)C)C)C |
