Chemical Components in the PDB

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5PP : Summary

Code

5PP

One-letter code

X

Molecule name

5-PENTYL-2-PHENOXYPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 5-pentyl-2-phenoxyphenol
OpenEye OEToolkits 1.5.0 5-pentyl-2-phenoxy-phenol

Formula

C17 H20 O2

Formal charge

0

Molecular weight

256.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccccc1)c2ccc(cc2O)CCCCC
SMILES CACTVS 3.341 CCCCCc1ccc(Oc2ccccc2)c(O)c1
SMILES OpenEye OEToolkits 1.5.0 CCCCCc1ccc(c(c1)O)Oc2ccccc2
Canonical SMILES CACTVS 3.341 CCCCCc1ccc(Oc2ccccc2)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCc1ccc(c(c1)O)Oc2ccccc2

IUPAC InChI

InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3

IUPAC InChI key

OJLYTHOKCYLPMA-UHFFFAOYSA-N
5PP

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned