IKC
Summary
| Name: | ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide |
| Formula: | C25 H20 N6 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 516.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-(3-hydroxyphenyl)-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/C25H20N6O3S2/c32-18-8-4-7-17(13-18)19-14-35-24(28-19)29-20(33)15-36-25-30-22-21(26-10-11-27-22)23(34)31(25)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-14,32H,9,12,15H2,(H,28,29,33) |
| InChIKey | InChI | 1.06 | KPWZZHNCABTUGN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2 |
| SMILES | CACTVS | 3.385 | Oc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nc(cs4)c5cccc(c5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nc(cs4)c5cccc(c5)O |
