Chemical Components in the PDB

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MDN : Summary

Code

MDN

One-letter code

X

Molecule name

METHYLENEDIPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 methanediylbis(phosphonic acid)
OpenEye OEToolkits 1.5.0 phosphonomethylphosphonic acid

Formula

C H6 O6 P2

Formal charge

0

Molecular weight

176.002 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)CP(=O)(O)O
SMILES CACTVS 3.341 O[P](O)(=O)C[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)C[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)

IUPAC InChI key

MBKDYNNUVRNNRF-UHFFFAOYSA-N
MDN

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned