Chemical Components in the PDB

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CXH : Summary

Code

CXH

One-letter code

X

Molecule name

~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide

Formula

C8 H7 Cl2 N O S

Formal charge

0

Molecular weight

236.118 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 SCC(=O)Nc1ccc(Cl)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1NC(=O)CS)Cl)Cl
Canonical SMILES CACTVS 3.385 SCC(=O)Nc1ccc(Cl)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1NC(=O)CS)Cl)Cl

IUPAC InChI

InChI=1S/C8H7Cl2NOS/c9-6-2-1-5(3-7(6)10)11-8(12)4-13/h1-3,13H,4H2,(H,11,12)

IUPAC InChI key

OXXGBQLQQBKIJO-UHFFFAOYSA-N
CXH

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-12

Last modified at

2018-03-23

Status

Released

Obsoleted

Not Assigned