Chemical Components in the PDB

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SE2 : Summary

Code

SE2

One-letter code

X

Molecule name

3-HYDROXY-2H-CHROMEN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-2H-chromen-2-one
OpenEye OEToolkits 1.9.2 3-oxidanylchromen-2-one

Formula

C9 H6 O3

Formal charge

0

Molecular weight

162.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2Oc1ccccc1C=C2O
SMILES CACTVS 3.385 OC1=Cc2ccccc2OC1=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C=C(C(=O)O2)O
Canonical SMILES CACTVS 3.385 OC1=Cc2ccccc2OC1=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C=C(C(=O)O2)O

IUPAC InChI

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

IUPAC InChI key

MJKVTPMWOKAVMS-UHFFFAOYSA-N
SE2

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

2013-02-15

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned