Chemical Components in the PDB

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W8K : Summary

Code

W8K

One-letter code

X

Molecule name

N-[(3-bromophenyl)methyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3-bromophenyl)methyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(3-bromophenyl)methyl]ethanamide

Formula

C9 H10 Br N O

Formal charge

0

Molecular weight

228.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(CNC(C)=O)ccc1
SMILES CACTVS 3.385 CC(=O)NCc1cccc(Br)c1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCc1cccc(c1)Br
Canonical SMILES CACTVS 3.385 CC(=O)NCc1cccc(Br)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCc1cccc(c1)Br

IUPAC InChI

InChI=1S/C9H10BrNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)

IUPAC InChI key

UVPIDNMBEZYIIU-UHFFFAOYSA-N
W8K

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned