Chemical Components in the PDB

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A2X : Summary

Code

A2X

One-letter code

X

Molecule name

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-(4-phenylsulfanylphenyl)ethanamide

Formula

C20 H19 N3 O S2

Formal charge

0

Molecular weight

381.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3ccccc3)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3ccccc3)C

IUPAC InChI

InChI=1S/C20H19N3OS2/c1-14-12-15(2)22-20(21-14)25-13-19(24)23-16-8-10-18(11-9-16)26-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,23,24)

IUPAC InChI key

KOUOSAPHOUALKH-UHFFFAOYSA-N
A2X

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-15

Last modified at

2018-10-12

Status

Released

Obsoleted

Not Assigned