| PDB CCD ID: | A1AI7 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C11 H15 N5 O2 S |
| InChI: | InChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1 |
| InChIKey: | NIEGNBSQCXGIRB-QMMMGPOBSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1 | | ACDLabs 12.01 | O=S1(=O)CCCC(CNc2ncnc3[NH]ncc32)C1 | | CACTVS 3.385 | O=[S]1(=O)CCC[CH](CNc2ncnc3[nH]ncc23)C1 | | OpenEye OEToolkits 2.0.7 | c1c2c([nH]n1)ncnc2NCC3CCCS(=O)(=O)C3 | | OpenEye OEToolkits 2.0.7 | c1c2c([nH]n1)ncnc2NC[C@@H]3CCCS(=O)(=O)C3 |
|
| Name: | (3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione |
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