|
VIA : Summary
Code
|
VIA
|
One-letter code
|
X
|
Molecule name
|
5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
|
Systematic names
|
|
Formula
|
C22 H30 N6 O4 S
|
Formal charge
|
0
|
Molecular weight
|
474.576 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(N1CCN(C)CC1)c4cc(C2=Nc3c(C(=O)N2)n(nc3CCC)C)c(OCC)cc4 |
SMILES
|
CACTVS |
3.341 |
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C |
Canonical SMILES
|
CACTVS |
3.341 |
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C |
|
IUPAC InChI | InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) |
IUPAC InChI key | BNRNXUUZRGQAQC-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
63 (33 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2003-05-07
|
Last modified at
|
2020-01-26
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|