| PDB CCD ID: | A1ANV |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C20 H24 N4 O4 S2 |
| InChI: | InChI=1S/C20H24N4O4S2/c1-12(2)18(14-7-6-13-5-4-8-30(27,28)16(13)9-14)24-20-15-10-17(29(3,25)26)23-19(15)21-11-22-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H2,21,22,23,24)/t18-/m1/s1 |
| InChIKey: | MVEPBFBWMFRKHV-GOSISDBHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)C | | CACTVS 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)[S](C)(=O)=O)c3ccc4CCC[S](=O)(=O)c4c3 | | OpenEye OEToolkits 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)C | | CACTVS 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)[S](C)(=O)=O)c3ccc4CCC[S](=O)(=O)c4c3 | | ACDLabs 12.01 | CS(=O)(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
|
| Name: | 7-[(1R)-1-{[6-(methanesulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
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