 |
0F5 : Summary
Code 
|
0F5
|
One-letter code 
|
X
|
Molecule name 
|
(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
|
Systematic names 
|
|
Formula 
|
C20 H21 N5 O2 S
|
Formal charge 
|
0
|
Molecular weight 
|
395.478 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=C4SC(=O)NC4=O)c3 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)C=C4C(=O)NC(=O)S4 |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3cccc(/C=C/4SC(=O)NC/4=O)c3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)/C=C\4/C(=O)NC(=O)S4 |
|
IUPAC InChI  | InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15- |
IUPAC InChI key  | UKPXIONZHWFMAU-MDYDWWASSA-N |
|
wwPDB Information |
Atom count 
|
49 (28 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
non-polymer
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2012-01-04
|
Last modified at 
|
2020-02-12
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|