Chemical Components in the PDB

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OQ3 : Summary

Code

OQ3

One-letter code

X

Molecule name

3-bromanyl-5-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 3-bromanyl-5-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

Formula

C11 H12 Br N O2 S

Formal charge

0

Molecular weight

302.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CCS)C(=O)c1cc(Br)cc(C=O)c1
SMILES OpenEye OEToolkits 3.1.0.0 CN(CCS)C(=O)c1cc(cc(c1)Br)C=O
Canonical SMILES CACTVS 3.385 CN(CCS)C(=O)c1cc(Br)cc(C=O)c1
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CN(CCS)C(=O)c1cc(cc(c1)Br)C=O

IUPAC InChI

InChI=1S/C11H12BrNO2S/c1-13(2-3-16)11(15)9-4-8(7-14)5-10(12)6-9/h4-7,16H,2-3H2,1H3

IUPAC InChI key

ICFMGGBKNVWXGF-UHFFFAOYSA-N
OQ3

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-16

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned