Chemical Components in the PDB

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K3C : Summary

Code

K3C

One-letter code

X

Molecule name

2-phenylcyclohexa-2,5-diene-1,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-phenylcyclohexa-2,5-diene-1,4-dione

Formula

C12 H8 O2

Formal charge

0

Molecular weight

184.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1C=CC(=O)C(=C1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=CC(=O)C=CC2=O
Canonical SMILES CACTVS 3.385 O=C1C=CC(=O)C(=C1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=CC(=O)C=CC2=O

IUPAC InChI

InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H

IUPAC InChI key

RLQZIECDMISZHS-UHFFFAOYSA-N
K3C

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-06

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned