|
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
AHD : Summary
Code
|
AHD
|
One-letter code
|
X
|
Molecule name
|
4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE
|
Systematic names
|
|
Formula
|
C4 H9 N O7 P2
|
Formal charge
|
-4
|
Molecular weight
|
245.064 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
[O-]P([O-])(=O)C(O)(CCCN)P(=O)([O-])[O-] |
SMILES
|
CACTVS |
3.370 |
NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN |
Canonical SMILES
|
CACTVS |
3.370 |
NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN |
|
IUPAC InChI | InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4 |
IUPAC InChI key | OGSPWJRAVKPPFI-UHFFFAOYSA-J |
|
wwPDB Information |
Atom count
|
23 (14 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2005-01-11
|
Last modified at
|
2020-05-26
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|