Chemical Components in the PDB

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83X : Summary

Code

83X

One-letter code

X

Molecule name

1-[2,4,6-tris(oxidanyl)phenyl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[2,4,6-tris(oxidanyl)phenyl]ethanone

Formula

C8 H8 O4

Formal charge

0

Molecular weight

168.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1c(O)cc(O)cc1O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(cc(cc1O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)c1c(O)cc(O)cc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(cc(cc1O)O)O

IUPAC InChI

InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3

IUPAC InChI key

XLEYFDVVXLMULC-UHFFFAOYSA-N
83X

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-11

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned