|
D8G : Summary
Code
|
D8G
|
One-letter code
|
X
|
Molecule name
|
6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
|
Systematic names
|
|
Formula
|
C17 H14 F N3 O S
|
Formal charge
|
0
|
Molecular weight
|
327.376 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
Fc1ccccc1CN2N=Cc4c(C2=O)n(c3c4sc(c3)C)C |
SMILES
|
CACTVS |
3.341 |
Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F |
Canonical SMILES
|
CACTVS |
3.341 |
Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F |
|
IUPAC InChI | InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3 |
IUPAC InChI key | IEWYEWDDQWYJLU-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
37 (23 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2009-04-24
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|