Chemical Components in the PDB

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AHD : Summary

Code

AHD

One-letter code

X

Molecule name

4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE

Synonyms

ALENDRONATE
FOSAMAX (TM)

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonate)
OpenEye OEToolkits 1.7.2 4-azanyl-1,1-diphosphonato-butan-1-ol

Formula

C4 H9 N O7 P2

Formal charge

-4

Molecular weight

245.064 Da

SMILES

TypeProgramVersionDescriptor
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
AHD

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