H44 Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API H44

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

Created:	2013-04-26
Last modified:	2014-02-12

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4 entries where H44 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	22

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Chemical Component Summary
Name	N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Systematic Name (OpenEye OEToolkits)	N-[4-[2-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide
Formula	C25 H25 N5 S2
Molecular Weight	459.63
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	s1cccc1C(=[N@H])Nc2ccc(cc2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
SMILES	CACTVS	3.370	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)CNCCc3ccc(cc3)NC(=N)c4cccs4
Canonical SMILES	CACTVS	3.370	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4cccs4
InChI	InChI	1.03	InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
InChIKey	InChI	1.03	RWYJTZOFPFOVAE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72725798
ChEMBL	CHEMBL3128246

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