| PDB CCD ID: | FWS |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C22 H22 N4 O5 S |
| InChI: | InChI=1S/C22H22N4O5S/c1-15-13-25(32(28,29)21-4-2-3-16-12-23-8-7-18(16)21)9-10-26(15)22(27)24-17-5-6-19-20(11-17)31-14-30-19/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,27)/t15-/m0/s1 |
| InChIKey: | JSXIXDYOQGCEHK-HNNXBMFYSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | c15OCOc1ccc(NC(N2C(C)CN(CC2)S(c4c3ccncc3ccc4)(=O)=O)=O)c5 | | CACTVS 3.385 | C[C@H]1CN(CCN1C(=O)Nc2ccc3OCOc3c2)[S](=O)(=O)c4cccc5cnccc45 | | CACTVS 3.385 | C[CH]1CN(CCN1C(=O)Nc2ccc3OCOc3c2)[S](=O)(=O)c4cccc5cnccc45 | | OpenEye OEToolkits 2.0.6 | C[C@H]1CN(CCN1C(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c4cccc5c4ccnc5 | | OpenEye OEToolkits 2.0.6 | CC1CN(CCN1C(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c4cccc5c4ccnc5 |
|
| Name: | (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide |
umich.edu