Chemical Components in the PDB

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YTR : Summary

Code

YTR

One-letter code

X

Molecule name

7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
OpenEye OEToolkits 1.7.0 7,8-dimethoxy-1,4-dimethyl-quinolin-2-one

Formula

C13 H15 N O3

Formal charge

0

Molecular weight

233.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C=C(c1c(c(OC)c(OC)cc1)N2C)C
SMILES CACTVS 3.370 COc1ccc2C(=CC(=O)N(C)c2c1OC)C
SMILES OpenEye OEToolkits 1.7.0 CC1=CC(=O)N(c2c1ccc(c2OC)OC)C
Canonical SMILES CACTVS 3.370 COc1ccc2C(=CC(=O)N(C)c2c1OC)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=CC(=O)N(c2c1ccc(c2OC)OC)C

IUPAC InChI

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

IUPAC InChI key

DHJBSOKLGMWDBA-UHFFFAOYSA-N
YTR

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

2010-06-29

Last modified at

2012-01-06

Status

Released

Obsoleted

Not Assigned