|
P3J : Summary
Code
|
P3J
|
One-letter code
|
X
|
Molecule name
|
3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE
|
Systematic names
|
|
Formula
|
C8 H8 N4
|
Formal charge
|
0
|
Molecular weight
|
160.176 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
n1cccc(c1)c2nnc(c2)N |
SMILES
|
CACTVS |
3.385 |
Nc1[nH]nc(c1)c2cccnc2 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(cnc1)c2cc([nH]n2)N |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1[nH]nc(c1)c2cccnc2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(cnc1)c2cc([nH]n2)N |
|
IUPAC InChI | InChI=1S/C8H8N4/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H3,9,11,12) |
IUPAC InChI key | USKHSGIEOVXVFW-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
20 (12 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-10-05
|
Last modified at
|
2014-09-05
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|