Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KJG : Summary

Code

KJG

One-letter code

X

Molecule name

2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
OpenEye OEToolkits 2.0.6 2,5-bis(oxidanyl)-3,6-diphenyl-cyclohexa-2,5-diene-1,4-dione

Formula

C18 H12 O4

Formal charge

0

Molecular weight

292.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(=C(O)C(=O)C(=C1O)c2ccccc2)c3ccccc3
SMILES CACTVS 3.385 OC1=C(C(=O)C(=C(C1=O)c2ccccc2)O)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccccc3)O
Canonical SMILES CACTVS 3.385 OC1=C(C(=O)C(=C(C1=O)c2ccccc2)O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccccc3)O

IUPAC InChI

InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H

IUPAC InChI key

HZKFHDXTSAYOSN-UHFFFAOYSA-N
KJG

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-14

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned