| PDB CCD ID: | DUK |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C14 H12 Cl N5 O2 S |
| InChI: | InChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)/t7-/m1/s1 |
| InChIKey: | NASYEGAVCTZSDO-SSDOTTSWSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | C[CH](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O | | ACDLabs 12.01 | O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)ncc2C(N3)=O | | OpenEye OEToolkits 2.0.6 | CC(C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1 | | OpenEye OEToolkits 2.0.6 | C[C@H](C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1 | | CACTVS 3.385 | C[C@@H](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O |
|
| Name: | (2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide |
| ZINC: | ZINC000012789069 |
zhanggroup.org