Chemical Components in the PDB

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A2I : Summary

Code

A2I

One-letter code

X

Molecule name

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[3-(phenoxymethyl)phenyl]ethanamide

Formula

C21 H21 N3 O2 S

Formal charge

0

Molecular weight

379.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3)C

IUPAC InChI

InChI=1S/C21H21N3O2S/c1-15-11-16(2)23-21(22-15)27-14-20(25)24-18-8-6-7-17(12-18)13-26-19-9-4-3-5-10-19/h3-12H,13-14H2,1-2H3,(H,24,25)

IUPAC InChI key

UTHZHWWWTOWRMG-UHFFFAOYSA-N
A2I

wwPDB Information

Atom count

48 (27 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