Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4EB : Summary

Code

4EB

One-letter code

X

Molecule name

4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[4-({2-[(2,4-dimethylphenyl)sulfanyl]ethyl}amino)-3-nitrophenyl]sulfonyl}-4'-fluorobiphenyl-4-carboxamide
OpenEye OEToolkits 1.5.0 N-[4-[2-(2,4-dimethylphenyl)sulfanylethylamino]-3-nitro-phenyl]sulfonyl-4-(4-fluorophenyl)benzamide

Formula

C29 H26 F N3 O5 S2

Formal charge

0

Molecular weight

579.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c([N+]([O-])=O)c3)NCCSc4ccc(cc4C)C
SMILES CACTVS 3.341 Cc1ccc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(c(c1)C)SCCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)c4ccc(cc4)F
Canonical SMILES CACTVS 3.341 Cc1ccc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(c(c1)C)SCCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C29H26FN3O5S2/c1-19-3-14-28(20(2)17-19)39-16-15-31-26-13-12-25(18-27(26)33(35)36)40(37,38)32-29(34)23-6-4-21(5-7-23)22-8-10-24(30)11-9-22/h3-14,17-18,31H,15-16H2,1-2H3,(H,32,34)

IUPAC InChI key

ZNFYRQYKAQRTCH-UHFFFAOYSA-N
4EB

wwPDB Information

Atom count

66 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned