Chemical Components in the PDB

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040 : Summary

Code

040

One-letter code

X

Molecule name

4-(2-methylphenyl)-2,4-dioxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-methylphenyl)-2,4-dioxobutanoic acid
OpenEye OEToolkits 1.7.2 4-(2-methylphenyl)-2,4-bis(oxidanylidene)butanoic acid

Formula

C11 H10 O4

Formal charge

0

Molecular weight

206.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1C)CC(=O)C(=O)O
SMILES CACTVS 3.370 Cc1ccccc1C(=O)CC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1C(=O)CC(=O)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1ccccc1C(=O)CC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1C(=O)CC(=O)C(=O)O

IUPAC InChI

InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)

IUPAC InChI key

AVVYWVLNDGDANA-UHFFFAOYSA-N
040

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-06

Last modified at

2012-11-02

Status

Released

Obsoleted

Not Assigned