Chemical Components in the PDB

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4HS : Summary

Code

4HS

One-letter code

X

Molecule name

5-bromopyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromopyridin-2(1H)-one
OpenEye OEToolkits 1.9.2 5-bromanyl-1H-pyridin-2-one

Formula

C5 H4 Br N O

Formal charge

0

Molecular weight

173.995 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1NC(=O)C=CC=1Br
SMILES CACTVS 3.385 BrC1=CNC(=O)C=C1
SMILES OpenEye OEToolkits 1.9.2 C1=CC(=O)NC=C1Br
Canonical SMILES CACTVS 3.385 BrC1=CNC(=O)C=C1
Canonical SMILES OpenEye OEToolkits 1.9.2 C1=CC(=O)NC=C1Br

IUPAC InChI

InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)

IUPAC InChI key

NDMZZQRNZFWMEZ-UHFFFAOYSA-N
4HS

wwPDB Information

Atom count

12 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-19

Last modified at

2015-08-14

Status

Released

Obsoleted

Not Assigned