Chemical Components in the PDB

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YKK : Summary

Code

YKK

One-letter code

X

Molecule name

2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-methyl-5-oxidanyl-cyclohexa-2,5-diene-1,4-dione

Formula

C7 H6 O3

Formal charge

0

Molecular weight

138.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)C(=CC1=O)O
SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)C(=CC1=O)O
Canonical SMILES CACTVS 3.385 CC1=CC(=O)C(=CC1=O)O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)C(=CC1=O)O

IUPAC InChI

InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3

IUPAC InChI key

BMBZVGUSOUAIMK-UHFFFAOYSA-N
YKK

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-12-05

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned