| PDB CCD ID: | WSW |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C25 H30 N4 O6 S |
| InChI: | InChI=1S/C25H30N4O6S/c1-36(34,35)20-10-18(21-6-3-7-27-28-21)9-19(11-20)26-12-16-4-2-5-17(8-16)13-29-14-23(31)25(33)24(32)22(29)15-30/h2-11,22-26,30-33H,12-15H2,1H3/t22-,23+,24-,25-/m1/s1 |
| InChIKey: | ITFAXCBRKSPWOG-ZFFYZDHPSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O)c4cccnn4 | | OpenEye OEToolkits 2.0.7 | CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4 | | CACTVS 3.385 | C[S](=O)(=O)c1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(c1)c4cccnn4 | | ACDLabs 12.01 | CS(=O)(=O)c1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1)c1cccnn1 | | CACTVS 3.385 | C[S](=O)(=O)c1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1)c4cccnn4 |
|
| Name: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol |
