Chemical Components in the PDB

pdbe.org/chem
spacer

0MQ : Summary

Code

0MQ

One-letter code

X

Molecule name

[2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [2-(cyclohexylamino)-1-phosphono-ethyl]phosphonic acid

Formula

C8 H19 N O6 P2

Formal charge

0

Molecular weight

287.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)NCC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)NCC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)6-9-7-4-2-1-3-5-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)

IUPAC InChI key

OAHUDYBQKIUBMC-UHFFFAOYSA-N
0MQ

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-02

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned