5VF
Summary
| Name: | ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide |
| Formula: | C22 H26 Cl F N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 488.946 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H26ClFN8O2/c1-32(22(27)28)10-11-2-4-15-12(6-11)7-13(9-29-21(25)26)18(15)31-20(34)19(33)30-14-3-5-16(23)17(24)8-14/h2-6,8,13,18H,7,9-10H2,1H3,(H3,27,28)(H,30,33)(H,31,34)(H4,25,26,29)/t13-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | OYTKBBWNJUIKBM-FZKQIMNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)Cc2c1)C(N)=N |
| SMILES | CACTVS | 3.385 | CN(Cc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)Cc2c1)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(/N)\NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN(C)/C(=N\[H])/N |
| SMILES | OpenEye OEToolkits | 2.0.4 | CN(Cc1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=N)N |
