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Summary Geometry Related PDB entries

A1BTV

Summary

Name:	N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-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-(4-{[(E)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[2-[[3-[[~{C}-(1,3-thiazol-2-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]phenyl]-1,3-thiazole-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1nccs1)c1nccs1
InChI	InChI	1.06	InChI=1S/C23H23N7S2/c24-20(22-27-10-12-31-22)29-18-6-4-16(5-7-18)8-9-26-15-17-2-1-3-19(14-17)30-21(25)23-28-11-13-32-23/h1-7,10-14,26H,8-9,15H2,(H2,24,29)(H2,25,30)
InChIKey	InChI	1.06	PUUAGBWXELPIEB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccn3)c2)cc1)c4sccn4
SMILES	CACTVS	3.385	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccn3)c2)cc1)c4sccn4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(\c1nccs1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N\[H])/c4nccs4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)NC(=N)c2nccs2)CNCCc3ccc(cc3)NC(=N)c4nccs4

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PDB entries from 2026-01-21

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