|
09Z : Summary
Code
|
09Z
|
One-letter code
|
X
|
Molecule name
|
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
|
Systematic names
|
|
Formula
|
C12 H14 N4 O S
|
Formal charge
|
0
|
Molecular weight
|
262.331 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(c1sc(nc1N)NC(C)C)c2cccnc2 |
SMILES
|
CACTVS |
3.370 |
CC(C)Nc1sc(c(N)n1)C(=O)c2cccnc2 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)Nc1nc(c(s1)C(=O)c2cccnc2)N |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)Nc1sc(c(N)n1)C(=O)c2cccnc2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)Nc1nc(c(s1)C(=O)c2cccnc2)N |
|
IUPAC InChI | InChI=1S/C12H14N4OS/c1-7(2)15-12-16-11(13)10(18-12)9(17)8-4-3-5-14-6-8/h3-7H,13H2,1-2H3,(H,15,16) |
IUPAC InChI key | PDIHMNDWUQWWNQ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
32 (18 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2011-04-18
|
Last modified at
|
2012-10-26
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|