Chemical Components in the PDB

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212 : Summary

Code

212

One-letter code

X

Molecule name

ALENDRONATE

Synonyms

(4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)
OpenEye OEToolkits 1.5.0 (4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid

Formula

C4 H13 N O7 P2

Formal charge

0

Molecular weight

249.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(O)(CCCN)P(=O)(O)O
SMILES CACTVS 3.341 NCCCC(O)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
Canonical SMILES CACTVS 3.341 NCCCC(O)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 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)

IUPAC InChI key

OGSPWJRAVKPPFI-UHFFFAOYSA-N
212

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned