Chemical Components in the PDB

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W3G : Summary

Code

W3G

One-letter code

X

Molecule name

pyridazin-3(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 pyridazin-3(2H)-one
OpenEye OEToolkits 2.0.7 1~{H}-pyridazin-6-one

Formula

C4 H4 N2 O

Formal charge

0

Molecular weight

96.087 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1N=CC=CC1=O
SMILES CACTVS 3.385 O=C1NN=CC=C1
SMILES OpenEye OEToolkits 2.0.7 C1=CC(=O)NN=C1
Canonical SMILES CACTVS 3.385 O=C1NN=CC=C1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CC(=O)NN=C1

IUPAC InChI

InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)

IUPAC InChI key

AAILEWXSEQLMNI-UHFFFAOYSA-N
W3G

wwPDB Information

Atom count

11 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned