Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0KG : Summary

Code

0KG

One-letter code

X

Molecule name

{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid
OpenEye OEToolkits 1.7.6 [2-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]phenyl]phosphonic acid

Formula

C14 H20 N O5 P

Formal charge

0

Molecular weight

313.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CCCCC1)COc2ccccc2P(=O)(O)O
SMILES CACTVS 3.370 O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O
Canonical SMILES CACTVS 3.370 O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCC(=O)NC2CCCCC2)P(=O)(O)O

IUPAC InChI

InChI=1S/C14H20NO5P/c16-14(15-11-6-2-1-3-7-11)10-20-12-8-4-5-9-13(12)21(17,18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16)(H2,17,18,19)

IUPAC InChI key

BDUNSMHXJWSVKK-UHFFFAOYSA-N
0KG

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-02

Last modified at

2013-07-26

Status

Released

Obsoleted

Not Assigned