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Summary Geometry Related PDB entries

A1BT0

Summary

Name:	N-[3-({[2-(4-{[(E)-imino(1,2-oxazol-3-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,2-oxazole-3-carboximidamide
Formula:	C23 H23 N7 O2
Formal charge:	0
Formula weight:	429.474 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[3-({[2-(4-{[(E)-imino(1,2-oxazol-3-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,2-oxazole-3-carboximidamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[2-[[3-[[~{C}-(1,2-oxazol-3-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]phenyl]-1,2-oxazole-3-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccon1)c1ccon1
InChI	InChI	1.06	InChI=1S/C23H23N7O2/c24-22(20-9-12-31-29-20)27-18-6-4-16(5-7-18)8-11-26-15-17-2-1-3-19(14-17)28-23(25)21-10-13-32-30-21/h1-7,9-10,12-14,26H,8,11,15H2,(H2,24,27)(H2,25,28)
InChIKey	InChI	1.06	MPOMAHQBFHGXEU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3ccon3)c2)cc1)c4ccon4
SMILES	CACTVS	3.385	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3ccon3)c2)cc1)c4ccon4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(\c1ccon1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccon4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)NC(=N)c2ccon2)CNCCc3ccc(cc3)NC(=N)c4ccon4

247947

PDB entries from 2026-01-21

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