Chemical Components in the PDB

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M42 : Summary

Code

M42

One-letter code

X

Molecule name

6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
OpenEye OEToolkits 1.7.0 6-methyl-9H-[1,3]dioxolo[4,5-h]quinolin-8-one

Formula

C11 H9 N O3

Formal charge

0

Molecular weight

203.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(c3c(N1)c2OCOc2cc3)C
SMILES CACTVS 3.370 CC1=CC(=O)Nc2c3OCOc3ccc12
SMILES OpenEye OEToolkits 1.7.0 CC1=CC(=O)Nc2c1ccc3c2OCO3
Canonical SMILES CACTVS 3.370 CC1=CC(=O)Nc2c3OCOc3ccc12
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=CC(=O)Nc2c1ccc3c2OCO3

IUPAC InChI

InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)

IUPAC InChI key

XCKXJOHJSMHNFE-UHFFFAOYSA-N
M42

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-29

Last modified at

2012-01-06

Status

Released

Obsoleted

Not Assigned