AR1
Summary
| Name: | (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1 H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM |
| Synonyms: | TRI-IMIDAZOLE DNA MINOR GROOVE BINDER AR-1-144 |
| Formula: | C20 H28 N11 O4 |
| Formal charge: | 1 |
| Formula weight: | 486.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-({[4-({[4-({[4-(formylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-N,N-dimethylethanaminium |
| OpenEye OEToolkits | 1.5.0 | 2-[[4-[[4-[(4-formamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-imidazol-2-yl]carbonylamino]ethyl-dimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nc(NC=O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C)C)n(c2)C)n(c3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C |
| SMILES | CACTVS | 3.341 | Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O |
| InChI | InChI | 1.03 | InChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1 |
| InChIKey | InChI | 1.03 | PFRKDKQPQSBYQX-UHFFFAOYSA-O |
