PRD_000464
Summary
| Name: | Argadin |
| Formula: | C29 H41 N10 O9 |
| Fomular weight: | 673.697 |
| Component type: | peptide-like |
| Polymer sequences: | 0AR, DPR, HSE, HIS, UN1 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(3S,7S,10S,13S,18aS)-13-[3-(N'-acetylcarbamimidamido)propyl]-10-(3-carboxypropyl)-1,5,8,11,14,19-hexaoxohexadecahydro-1H-3,6-methanopyrrolo[2,1-c][1,4,7,10,13]pentaazacyclohexadecin-7-yl]methyl}-1H-imidazol-3-ium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCC2C(=O)NC(C(=O)N4C(C(=O)NC1C(=O)N(C(=O)C1)C(C(=O)N2)Cc3[nH+]cnc3)CCC4)CCCNC(=[N@H])NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C29H40N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-21H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/p+1/t17-,18-,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | PGJAHAGEXUJGRQ-SXYSDOLCSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2c[nH]c[nH+]2)[N@]3C(=O)C[C@H](NC(=O)[C@H]4CCCN4C1=O)C3=O |
| SMILES | CACTVS | 3.370 | CC(=O)NC(=N)NCCC[CH]1NC(=O)[CH](CCCC(O)=O)NC(=O)[CH](Cc2c[nH]c[nH+]2)[N]3C(=O)C[CH](NC(=O)[CH]4CCCN4C1=O)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\NCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H]3CC(=O)N(C3=O)[C@H](C(=O)N[C@H](C(=O)N1)CCCC(=O)O)Cc4c[nH]c[nH+]4)/NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(=N)NCCCC1C(=O)N2CCCC2C(=O)NC3CC(=O)N(C3=O)C(C(=O)NC(C(=O)N1)CCCC(=O)O)Cc4c[nH]c[nH+]4 |
