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Summary Geometry Related PDB entries

A1BTX

Summary

Name:	N-[3-({[2-(3-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide
Formula:	C23 H23 N7 S2
Formal charge:	0
Formula weight:	461.606 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[3-({[2-(3-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[2-[[3-[[~{C}-(1,3-thiazol-5-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]phenyl]-1,3-thiazole-5-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N=C(Nc1cccc(c1)CCNCc1cc(ccc1)NC(=N)c1cncs1)c1cncs1
InChI	InChI	1.06	InChI=1S/C23H23N7S2/c24-22(20-12-27-14-31-20)29-18-5-1-3-16(9-18)7-8-26-11-17-4-2-6-19(10-17)30-23(25)21-13-28-15-32-21/h1-6,9-10,12-15,26H,7-8,11H2,(H2,24,29)(H2,25,30)
InChIKey	InChI	1.06	SZSIFQHTAHJELX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3scnc3)c2)c1)c4scnc4
SMILES	CACTVS	3.385	N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3scnc3)c2)c1)c4scnc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(/c1cncs1)\Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N/[H])/c4cncs4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)NC(=N)c2cncs2)CCNCc3cccc(c3)NC(=N)c4cncs4

255900

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