English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1BTY

Summary

Name:	N-[3-({[2-(4-{[(E)-(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-(4-{[(E)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[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(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccco1
InChI	InChI	1.06	InChI=1S/C25H25N5O2/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	1.06	GNFGEHHGBYVPGG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3occc3)c2)cc1)c4occc4
SMILES	CACTVS	3.385	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3occc3)c2)cc1)c4occc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(\c1ccco1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccco4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)NC(=N)c2ccco2)CNCCc3ccc(cc3)NC(=N)c4ccco4

250059

PDB entries from 2026-03-04

PDB statistics

PDBj update info

Contact PDBj

numon