62A
Summary
| Name: | 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE |
| Formula: | C22 H26 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 482.559 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide |
| OpenEye OEToolkits | 1.5.0 | 2-[5-amino-2-(3-methylphenyl)-6-oxo-pyrimidin-1-yl]-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)CCCNC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3 |
| SMILES | CACTVS | 3.341 | Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | WNJLVFWJWNGWKN-INIZCTEOSA-N |
