Chemical Components in the PDB

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16Q : Summary

Code

16Q

One-letter code

X

Molecule name

ethoxybenzene

Systematic names

ProgramVersionName
ACDLabs 12.01 ethoxybenzene
OpenEye OEToolkits 1.7.6 ethoxybenzene

Formula

C8 H10 O

Formal charge

0

Molecular weight

122.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ethyl phenyl ether
SMILES CACTVS 3.370 CCOc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CCOc1ccccc1
Canonical SMILES CACTVS 3.370 CCOc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1ccccc1

IUPAC InChI

InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3

IUPAC InChI key

DLRJIFUOBPOJNS-UHFFFAOYSA-N
16Q

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-22

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned