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H45 : Summary

Code

H45

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H25 N5 S2

Formal charge

0

Molecular weight

459.63 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 s1cccc1C(=[N@H])Nc2cccc(c2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
SMILES CACTVS 3.370 N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=N)c2cccs2)CCNCc3cccc(c3)NC(=N)c4cccs4
Canonical SMILES CACTVS 3.370 N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1cccs1)/Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N\[H])/c4cccs4

IUPAC InChI

InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)

IUPAC InChI key

XOPUOZGTJJXXTH-UHFFFAOYSA-N
H45

wwPDB Information

Atom count

57 (32 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