| PDB CCD ID: | A1ANS |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C20 H25 N5 O4 S2 |
| InChI: | InChI=1S/C20H25N5O4S2/c1-12(2)18(14-7-6-13-5-4-8-30(26,27)16(13)9-14)25-20-15-10-17(31(28,29)21-3)24-19(15)22-11-23-20/h6-7,9-12,18,21H,4-5,8H2,1-3H3,(H2,22,23,24,25)/t18-/m1/s1 |
| InChIKey: | FHUIJWAQRCVMCJ-GOSISDBHSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CN[S](=O)(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1 | | OpenEye OEToolkits 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)NC | | CACTVS 3.385 | CN[S](=O)(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1 | | ACDLabs 12.01 | CNS(=O)(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C | | OpenEye OEToolkits 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)NC |
|
| Name: | 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-sulfonamide |
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