Chemical Components in the PDB

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QMP : Summary

Code

QMP

One-letter code

X

Molecule name

cyclohexyl methylphosphonate

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclohexyl hydrogen (R)-methylphosphonate
OpenEye OEToolkits 1.7.6 cyclohexyloxy(methyl)phosphinic acid

Formula

C7 H15 O3 P

Formal charge

0

Molecular weight

178.166 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OC1CCCCC1)C
SMILES CACTVS 3.370 C[P](O)(=O)OC1CCCCC1
SMILES OpenEye OEToolkits 1.7.6 CP(=O)(O)OC1CCCCC1
Canonical SMILES CACTVS 3.370 C[P](O)(=O)OC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.7.6 CP(=O)(O)OC1CCCCC1

IUPAC InChI

InChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9)

IUPAC InChI key

SWYGLBJVTQMYSE-UHFFFAOYSA-N
QMP

wwPDB Information

Atom count

26 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-23

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned