Chemical Components in the PDB

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COU : Summary

Code

COU

One-letter code

X

Molecule name

COUMARIN

Synonyms

2H-1-BENZOPYRAN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2H-chromen-2-one
OpenEye OEToolkits 1.5.0 chromen-2-one

Formula

C9 H6 O2

Formal charge

0

Molecular weight

146.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2Oc1ccccc1C=C2
SMILES CACTVS 3.341 O=C1Oc2ccccc2C=C1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C=CC(=O)O2
Canonical SMILES CACTVS 3.341 O=C1Oc2ccccc2C=C1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C=CC(=O)O2

IUPAC InChI

InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

IUPAC InChI key

ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
COU

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned