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Summary Geometry Related PDB entries

A1BTW

Summary

Name:	N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}-1,3-thiazole-5-carboximidamide
Formula:	C26 H27 N5 S
Formal charge:	0
Formula weight:	441.591 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}-1,3-thiazole-5-carboximidamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[[2-[2-(aminomethyl)-4-phenyl-phenyl]ethylamino]methyl]phenyl]-1,3-thiazole-5-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCc1cc(ccc1CCNCc1cc(ccc1)NC(=N)c1cncs1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C26H27N5S/c27-15-23-14-22(20-6-2-1-3-7-20)10-9-21(23)11-12-29-16-19-5-4-8-24(13-19)31-26(28)25-17-30-18-32-25/h1-10,13-14,17-18,29H,11-12,15-16,27H2,(H2,28,31)
InChIKey	InChI	1.06	PNPNXQZLXLOQCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1cc(ccc1CCNCc2cccc(NC(=N)c3scnc3)c2)c4ccccc4
SMILES	CACTVS	3.385	NCc1cc(ccc1CCNCc2cccc(NC(=N)c3scnc3)c2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(\c1cncs1)/Nc2cccc(c2)CNCCc3ccc(cc3CN)c4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(c(c2)CN)CCNCc3cccc(c3)NC(=N)c4cncs4

248335

PDB entries from 2026-01-28

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