| PDB CCD ID: | XTI |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C13 H13 N7 S |
| InChI: | InChI=1S/C13H13N7S/c1-19-8-14-4-9(19)10-5-20(2-3-21-10)13-11-12(16-6-15-11)17-7-18-13/h4-8H,2-3H2,1H3,(H,15,16,17,18) |
| InChIKey: | IEDDDZFQZKDRBJ-UHFFFAOYSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12 | | CACTVS 3.385 | Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34 | | OpenEye OEToolkits 2.0.7 | Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3 |
|
| Name: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine;
Aplithianine A |
zhanggroup.org