 |
WI4 : Summary
Code 
|
WI4
|
One-letter code 
|
X
|
Molecule name 
|
N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine
|
Systematic names 
|
|
Formula 
|
C13 H10 Cl N5
|
Formal charge 
|
0
|
Molecular weight 
|
271.705 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Clc1ccccc1Nc2ncnc(n2)n3cccc3 |
SMILES
|
CACTVS |
3.370 |
Clc1ccccc1Nc2ncnc(n2)n3cccc3 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl |
Canonical SMILES
|
CACTVS |
3.370 |
Clc1ccccc1Nc2ncnc(n2)n3cccc3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl |
|
IUPAC InChI  | InChI=1S/C13H10ClN5/c14-10-5-1-2-6-11(10)17-12-15-9-16-13(18-12)19-7-3-4-8-19/h1-9H,(H,15,16,17,18) |
IUPAC InChI key  | OQHYTNFJMHVUCY-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
29 (19 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
non-polymer
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2013-05-18
|
Last modified at 
|
2013-09-13
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|