Chemical Components in the PDB

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EF5 : Summary

Code

EF5

One-letter code

X

Molecule name

2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide

Formula

C26 H22 N2 O4 S2

Formal charge

0

Molecular weight

490.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1
SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4

IUPAC InChI

InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)

IUPAC InChI key

MDMLFHGEDDZHNU-UHFFFAOYSA-N
EF5

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-16

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned