| PDB CCD ID: | A1ANY |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C25 H27 N5 O3 S |
| InChI: | InChI=1S/C25H27N5O3S/c1-15(2)23(17-7-6-16-5-4-10-34(32,33)21(16)11-17)29-25-19-12-20(28-24(19)26-14-27-25)18-8-9-22(31)30(3)13-18/h6-9,11-15,23H,4-5,10H2,1-3H3,(H2,26,27,28,29)/t23-/m1/s1 |
| InChIKey: | MGJJHXRFQROKDH-HSZRJFAPSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C5)C | | ACDLabs 12.01 | O=C1C=CC(=CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | CACTVS 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4 | | OpenEye OEToolkits 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C5)C | | CACTVS 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4 |
|
| Name: | 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
