Chemical Components in the PDB

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911 : Summary

Code

911

One-letter code

X

Molecule name

(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)

Synonyms

Etidronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1-hydroxyethane-1,1-diyl)bis(phosphonic acid)
OpenEye OEToolkits 1.7.2 (1-oxidanyl-1-phosphono-ethyl)phosphonic acid

Formula

C2 H8 O7 P2

Formal charge

0

Molecular weight

206.028 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(O)(C)P(=O)(O)O
SMILES CACTVS 3.370 CC(O)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 CC(O)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)

IUPAC InChI key

DBVJJBKOTRCVKF-UHFFFAOYSA-N
911

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned