|
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
XHJ : Summary
Code
|
XHJ
|
One-letter code
|
X
|
Molecule name
|
(3S)-pyrazolidin-3-amine
|
Systematic names
|
|
Formula
|
C3 H9 N3
|
Formal charge
|
0
|
Molecular weight
|
87.124 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
NC1NNCC1 |
SMILES
|
CACTVS |
3.385 |
N[CH]1CCNN1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1CNNC1N |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@@H]1CCNN1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1CNN[C@@H]1N |
|
IUPAC InChI | InChI=1S/C3H9N3/c4-3-1-2-5-6-3/h3,5-6H,1-2,4H2/t3-/m0/s1 |
IUPAC InChI key | LVMKSXJAVMOGQR-VKHMYHEASA-N |
|
wwPDB Information |
Atom count
|
15 (6 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2020-12-16
|
Last modified at
|
2021-06-18
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|