| PDB CCD ID: | 66J |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C17 H17 Cl N4 O2 S2 |
| InChI: | InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1 |
| InChIKey: | VKVMIZCLMUKTTA-KRWDZBQOSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)C[S](=O)(=O)N(C)C(=N)N3 | | CACTVS 3.385 | CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)C[S](=O)(=O)N(C)C(=N)N3 | | ACDLabs 12.01 | c3(c2cc(c(C1(C)CS(N(\C(=N)N1)C)(=O)=O)s2)Cl)cc(C#CC)cnc3 | | OpenEye OEToolkits 2.0.4 | CC#Cc1cc(cnc1)c2cc(c(s2)C3(CS(=O)(=O)N(C(=N)N3)C)C)Cl | | OpenEye OEToolkits 2.0.4 | [H]/N=C/1\N[C@](CS(=O)(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl |
|
| Name: | (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide |
| ChEMBL: | CHEMBL3259832 |
| ZINC: | ZINC000144605596 |
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