Chemical Components in the PDB

pdbe.org/chem
spacer

2HR : Summary

Code

2HR

One-letter code

X

Molecule name

HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-methyl-3-phenylpropyl hydrogen (S)-hexylphosphonate
OpenEye OEToolkits 1.5.0 hexyl-[(2R)-2-methyl-3-phenyl-propoxy]phosphinic acid

Formula

C16 H27 O3 P

Formal charge

0

Molecular weight

298.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(OCC(Cc1ccccc1)C)CCCCCC
SMILES CACTVS 3.341 CCCCCC[P](O)(=O)OC[CH](C)Cc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CCCCCCP(=O)(O)OCC(C)Cc1ccccc1
Canonical SMILES CACTVS 3.341 CCCCCC[P@@](O)(=O)OC[C@H](C)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCC[P@@](=O)(O)OC[C@H](C)Cc1ccccc1

IUPAC InChI

InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m1/s1

IUPAC InChI key

MMTDYBZZRYOMFD-OAHLLOKOSA-N
2HR

wwPDB Information

Atom count

47 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned