Chemical Components in the PDB

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NY0 : Summary

Code

NY0

One-letter code

X

Molecule name

1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one

Synonyms

4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one (precursor)

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one

Formula

C11 H12 N2 O2

Formal charge

0

Molecular weight

204.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CC(=Nc2ccccc12)O
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CC(=Nc2c1cccc2)O
Canonical SMILES CACTVS 3.385 CCC(=O)N1CC(=Nc2ccccc12)O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CC(=Nc2c1cccc2)O

IUPAC InChI

InChI=1S/C11H12N2O2/c1-2-11(15)13-7-10(14)12-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,12,14)

IUPAC InChI key

YCDLZRNCWDUXPK-UHFFFAOYSA-N
NY0

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-24

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned