Chemical Components in the PDB

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4ID : Summary

Code

4ID

One-letter code

X

Molecule name

2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits 1.7.6 2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide

Formula

C21 H18 F3 N3 O4 S2

Formal charge

0

Molecular weight

497.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C2=CN=C(SCC(=O)Nc1ccccc1C(F)(F)F)NC2=O)c3ccc(cc3C)C
SMILES CACTVS 3.370 Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
Canonical SMILES CACTVS 3.370 Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F

IUPAC InChI

InChI=1S/C21H18F3N3O4S2/c1-12-7-8-16(13(2)9-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-6-4-3-5-14(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29)

IUPAC InChI key

XHKKCXMZBGDTIT-UHFFFAOYSA-N
4ID

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-09

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned