| PDB CCD ID: | GMD |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C16 H25 N5 O2 S |
| InChI: | InChI=1S/C16H25N5O2S/c17-16-15-14(19-10-20-16)11(5-18-15)6-21-7-12(13(23)8-21)9-24-4-2-1-3-22/h5,10,12-13,18,22-23H,1-4,6-9H2,(H2,17,19,20)/t12-,13+/m1/s1 |
| InChIKey: | LDGNPMXZDVLXIT-OLZOCXBDSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCCO)C3)c[nH]c12 | | OpenEye OEToolkits 2.0.6 | c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCCCCO | | CACTVS 3.385 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCCO)C3)c[nH]c12 | | OpenEye OEToolkits 2.0.6 | c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCCCO | | ACDLabs 12.01 | C(O)CCCSCC1CN(CC1O)Cc2cnc3c2ncnc3N |
|
| Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol;
hydroxybutylthio-DADMe-Immucillin-A |
zhanggroup.org