Chemical Components in the PDB

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MXX : Summary

Code

MXX

One-letter code

X

Molecule name

5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
OpenEye OEToolkits 1.5.0 5,8-dimethoxy-1,4-dimethyl-quinolin-2-one

Formula

C13 H15 N O3

Formal charge

0

Molecular weight

233.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C=C(c1c(OC)ccc(OC)c1N2C)C
SMILES CACTVS 3.341 COc1ccc(OC)c2C(=CC(=O)N(C)c12)C
SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)N(c2c1c(ccc2OC)OC)C
Canonical SMILES CACTVS 3.341 COc1ccc(OC)c2C(=CC(=O)N(C)c12)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)N(c2c1c(ccc2OC)OC)C

IUPAC InChI

InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3

IUPAC InChI key

FTGZPMFPUDKJBX-UHFFFAOYSA-N
MXX

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned