Chemical Components in the PDB

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WQV : Summary

Code

WQV

One-letter code

X

Molecule name

N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(5-bromanyl-2-oxidanylidene-1~{H}-pyridin-3-yl)ethanamide

Formula

C7 H7 Br N2 O2

Formal charge

0

Molecular weight

231.047 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1C(=O)C(NC(=O)C)=CC(=C1)Br
SMILES CACTVS 3.385 CC(=O)NC1=CC(=CNC1=O)Br
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1=CC(=CNC1=O)Br
Canonical SMILES CACTVS 3.385 CC(=O)NC1=CC(=CNC1=O)Br
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1=CC(=CNC1=O)Br

IUPAC InChI

InChI=1S/C7H7BrN2O2/c1-4(11)10-6-2-5(8)3-9-7(6)12/h2-3H,1H3,(H,9,12)(H,10,11)

IUPAC InChI key

DZPXAAPHBCJNCQ-UHFFFAOYSA-N
WQV

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned