Chemical Components in the PDB

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EPT : Summary

Code

EPT

One-letter code

X

Molecule name

HEPTANYL-P-PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-heptylphenol
OpenEye OEToolkits 1.5.0 4-heptylphenol

Formula

C13 H20 O

Formal charge

0

Molecular weight

192.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)CCCCCCC
SMILES CACTVS 3.341 CCCCCCCc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCc1ccc(cc1)O
Canonical SMILES CACTVS 3.341 CCCCCCCc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCc1ccc(cc1)O

IUPAC InChI

InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

IUPAC InChI key

KNDDEFBFJLKPFE-UHFFFAOYSA-N
EPT

wwPDB Information

Atom count

34 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned