Chemical Components in the PDB

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4HC : Summary

Code

4HC

One-letter code

X

Molecule name

4-HYDROXY-2H-CHROMEN-2-ONE

Synonyms

4-HYDROXY-1-BENZOPYRAN-2-ONE
4-HYDROXYCOUMARIN

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-2H-chromen-2-one
OpenEye OEToolkits 1.5.0 4-hydroxychromen-2-one

Formula

C9 H6 O3

Formal charge

0

Molecular weight

162.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2Oc1ccccc1C(O)=C2
SMILES CACTVS 3.341 OC1=CC(=O)Oc2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=CC(=O)O2)O
Canonical SMILES CACTVS 3.341 OC1=CC(=O)Oc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=CC(=O)O2)O

IUPAC InChI

InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

IUPAC InChI key

VXIXUWQIVKSKSA-UHFFFAOYSA-N
4HC

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned