Chemical Components in the PDB

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A2Q : Summary

Code

A2Q

One-letter code

X

Molecule name

cyclohex-2-en-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclohex-2-en-1-one
OpenEye OEToolkits 1.9.2 cyclohex-2-en-1-one

Formula

C6 H8 O

Formal charge

0

Molecular weight

96.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CCCC1
SMILES CACTVS 3.385 O=C1CCCC=C1
SMILES OpenEye OEToolkits 1.9.2 C1CC=CC(=O)C1
Canonical SMILES CACTVS 3.385 O=C1CCCC=C1
Canonical SMILES OpenEye OEToolkits 1.9.2 C1CC=CC(=O)C1

IUPAC InChI

InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

IUPAC InChI key

FWFSEYBSWVRWGL-UHFFFAOYSA-N
A2Q

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned