| PDB CCD ID: | A1AK2 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C19 H22 N4 O2 S |
| InChI: | InChI=1S/C19H22N4O2S/c1-12(2)17(23-19-15-7-8-20-18(15)21-11-22-19)14-6-5-13-4-3-9-26(24,25)16(13)10-14/h5-8,10-12,17H,3-4,9H2,1-2H3,(H2,20,21,22,23)/t17-/m0/s1 |
| InChIKey: | WLJITGAGZLIWOY-KRWDZBQOSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3 | | ACDLabs 12.01 | CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2c1 | | CACTVS 3.385 | CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3 | | OpenEye OEToolkits 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3 | | CACTVS 3.385 | CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3 |
|
| Name: | 7-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
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