IG3
Summary
| Name: | ~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide |
| Formula: | C26 H23 N7 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 593.7 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H23N7O4S3/c1-40(36,37)32-19-9-5-8-18(14-19)20-15-38-25(29-20)30-21(34)16-39-26-31-23-22(27-11-12-28-23)24(35)33(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15,32H,10,13,16H2,1H3,(H,29,30,34) |
| InChIKey | InChI | 1.06 | ZQUVBPXCXCKORU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1cccc(c1)c2csc(n2)NC(=O)CSC3=Nc4c(nccn4)C(=O)N3CCc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1cccc(c1)c2csc(n2)NC(=O)CSC3=Nc4c(nccn4)C(=O)N3CCc5ccccc5 |
