Chemical Components in the PDB

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12Q : Summary

Code

12Q

One-letter code

X

Molecule name

1-METHYLQUINOLIN-2(1H)-ONE

Synonyms

1-METHYL-2-QUINOLONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-methylquinolin-2(1H)-one
OpenEye OEToolkits 1.5.0 1-methylquinolin-2-one

Formula

C10 H9 N O

Formal charge

0

Molecular weight

159.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C=Cc1c(cccc1)N2C
SMILES CACTVS 3.341 CN1C(=O)C=Cc2ccccc12
SMILES OpenEye OEToolkits 1.5.0 CN1c2ccccc2C=CC1=O
Canonical SMILES CACTVS 3.341 CN1C(=O)C=Cc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2ccccc2C=CC1=O

IUPAC InChI

InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3

IUPAC InChI key

QYEMNJMSULGQRD-UHFFFAOYSA-N
12Q

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned