Chemical Components in the PDB

pdbe.org/chem
spacer

1QF : Summary

Code

1QF

One-letter code

X

Molecule name

N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6 N-[4-[2-[ethyl-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methyl]amino]ethyl]phenyl]thiophene-2-carboximidamide

Formula

C27 H29 N5 S2

Formal charge

0

Molecular weight

487.683 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
SMILES CACTVS 3.370 CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
SMILES OpenEye OEToolkits 1.7.6 CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4cccs4
Canonical SMILES CACTVS 3.370 CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4

IUPAC InChI

InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)

IUPAC InChI key

ZAOJVZLLICOZMJ-UHFFFAOYSA-N
1QF

wwPDB Information

Atom count

63 (34 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