Chemical Components in the PDB

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HLN : Summary

Code

HLN

One-letter code

X

Molecule name

hexyl(naphthalen-2-yloxy)phosphinic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 naphthalen-2-yl hydrogen (R)-hexylphosphonate
OpenEye OEToolkits 1.7.6 hexyl(naphthalen-2-yloxy)phosphinic acid

Formula

C16 H21 O3 P

Formal charge

0

Molecular weight

292.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(Oc2ccc1c(cccc1)c2)CCCCCC
SMILES CACTVS 3.370 CCCCCC[P](O)(=O)Oc1ccc2ccccc2c1
SMILES OpenEye OEToolkits 1.7.6 CCCCCCP(=O)(O)Oc1ccc2ccccc2c1
Canonical SMILES CACTVS 3.370 CCCCCC[P](O)(=O)Oc1ccc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCP(=O)(O)Oc1ccc2ccccc2c1

IUPAC InChI

InChI=1S/C16H21O3P/c1-2-3-4-7-12-20(17,18)19-16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,17,18)

IUPAC InChI key

UBECMGZHZQOIIW-UHFFFAOYSA-N
HLN

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-14

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned