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QX4 : Summary

Code

QX4

One-letter code

X

Molecule name

4-hydroxy-6-methyl-2H-1-benzopyran-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-6-methyl-2H-1-benzopyran-2-one
OpenEye OEToolkits 2.0.7 6-methyl-4-oxidanyl-chromen-2-one

Formula

C10 H8 O3

Formal charge

0

Molecular weight

176.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=2C(=O)Oc1ccc(C)cc1C=2O
SMILES CACTVS 3.385 Cc1ccc2OC(=O)C=C(O)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)C(=CC(=O)O2)O
Canonical SMILES CACTVS 3.385 Cc1ccc2OC(=O)C=C(O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)C(=CC(=O)O2)O

IUPAC InChI

InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3

IUPAC InChI key

WIRGBZBGYNIZIB-UHFFFAOYSA-N
QX4

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-10

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned