Chemical Components in the PDB

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OYI : Summary

Code

OYI

One-letter code

X

Molecule name

3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 3-fluoranyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

Formula

C11 H12 F N O2 S

Formal charge

0

Molecular weight

241.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CCS)C(=O)c1ccc(C=O)c(F)c1
SMILES OpenEye OEToolkits 3.1.0.0 CN(CCS)C(=O)c1ccc(c(c1)F)C=O
Canonical SMILES CACTVS 3.385 CN(CCS)C(=O)c1ccc(C=O)c(F)c1
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CN(CCS)C(=O)c1ccc(c(c1)F)C=O

IUPAC InChI

InChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3

IUPAC InChI key

IDNFWLDGQTXDHK-UHFFFAOYSA-N
OYI

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

2022-09-28

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned