Chemical Components in the PDB

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0M9 : Summary

Code

0M9

One-letter code

X

Molecule name

[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 [1-phosphono-2-(propylamino)ethyl]phosphonic acid

Formula

C5 H15 N O6 P2

Formal charge

0

Molecular weight

247.123 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(CNCCC)P(=O)(O)O
SMILES CACTVS 3.370 CCCNCC([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCNCC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 CCCNCC([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCNCC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C5H15NO6P2/c1-2-3-6-4-5(13(7,8)9)14(10,11)12/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)

IUPAC InChI key

YFFJUBPLIKXHAO-UHFFFAOYSA-N
0M9

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-28

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned