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Summary Geometry Related PDB entries

A1BT6

Summary

Name:	N-[3-({[2-(3-{[(Z)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
Formula:	C25 H25 N5 O2
Formal charge:	0
Formula weight:	427.498 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N=C(Nc1cccc(c1)CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccco1
InChI	InChI	1.06	InChI=1S/C25H25N5O2/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)
InChIKey	InChI	1.06	SNNHAIQQGAXYLV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3occc3)c2)c1)c4occc4
SMILES	CACTVS	3.385	N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3occc3)c2)c1)c4occc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(/c1ccco1)\Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccco4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)NC(=N)c2ccco2)CCNCc3cccc(c3)NC(=N)c4ccco4

255900

PDB entries from 2026-07-01

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