Chemical Components in the PDB

pdbe.org/chem
spacer

1QE : Summary

Code

1QE

One-letter code

X

Molecule name

N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6 N-[3-[2-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]ethyl]phenyl]thiophene-2-carboximidamide

Formula

C24 H22 N4 S2

Formal charge

0

Molecular weight

430.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 s1cccc1C(=[N@H])Nc2cccc(c2)CCc3cc(ccc3)NC(=[N@H])c4sccc4
SMILES CACTVS 3.370 N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=N)c2cccs2)CCc3cccc(c3)NC(=N)c4cccs4
Canonical SMILES CACTVS 3.370 N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\Nc1cc(ccc1)CCc2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4

IUPAC InChI

InChI=1S/C24H22N4S2/c25-23(21-9-3-13-29-21)27-19-7-1-5-17(15-19)11-12-18-6-2-8-20(16-18)28-24(26)22-10-4-14-30-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)

IUPAC InChI key

MNMWXAHXXVXJBB-UHFFFAOYSA-N
1QE

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned