Chemical Components in the PDB

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HFX : Summary

Code

HFX

One-letter code

X

Molecule name

1-chloranyl-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-chloranyl-3-methylsulfinyl-6,7-dihydro-5~{H}-2-benzothiophen-4-one

Formula

C9 H9 Cl O2 S2

Formal charge

0

Molecular weight

248.75 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)c1sc(Cl)c2CCCC(=O)c12
SMILES OpenEye OEToolkits 2.0.7 CS(=O)c1c2c(c(s1)Cl)CCCC2=O
Canonical SMILES CACTVS 3.385 C[S@](=O)c1sc(Cl)c2CCCC(=O)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)c1c2c(c(s1)Cl)CCCC2=O

IUPAC InChI

InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1

IUPAC InChI key

PGSSJIDFZJTWLZ-AWEZNQCLSA-N
HFX

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-06

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned