Chemical Components in the PDB

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EJO : Summary

Code

EJO

One-letter code

X

Molecule name

7-(diethylamino)chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-(diethylamino)chromen-2-one

Formula

C13 H15 N O2

Formal charge

0

Molecular weight

217.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN(CC)c1ccc2C=CC(=O)Oc2c1
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C=C2
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc2C=CC(=O)Oc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C=C2

IUPAC InChI

InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3

IUPAC InChI key

QXAMGWKESXGGNV-UHFFFAOYSA-N
EJO

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-08

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned