Chemical Components in the PDB

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6PN : Summary

Code

6PN

One-letter code

X

Molecule name

5-hexyl-2-phenoxyphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hexyl-2-phenoxyphenol
OpenEye OEToolkits 1.7.6 5-hexyl-2-phenoxy-phenol

Formula

C18 H22 O2

Formal charge

0

Molecular weight

270.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1ccccc1)c2ccc(cc2O)CCCCCC
SMILES CACTVS 3.370 CCCCCCc1ccc(Oc2ccccc2)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CCCCCCc1ccc(c(c1)O)Oc2ccccc2
Canonical SMILES CACTVS 3.370 CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCc1ccc(c(c1)O)Oc2ccccc2

IUPAC InChI

InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3

IUPAC InChI key

SXGQGHHNOWYMRT-UHFFFAOYSA-N
6PN

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-15

Last modified at

2013-05-31

Status

Released

Obsoleted

Not Assigned