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Summary Geometry Related PDB entries

A1AY9

Summary

Name:	4-{5-[5-(4-carbamimidoylphenyl)-1-methyl-1H-1,3-benzimidazol-2-yl]thiophen-2-yl}benzene-1-carboximidamide
Formula:	C26 H22 N6 S
Formal charge:	0
Formula weight:	450.558 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{5-[5-(4-carbamimidoylphenyl)-1-methyl-1H-1,3-benzimidazol-2-yl]thiophen-2-yl}benzene-1-carboximidamide
OpenEye OEToolkits	2.0.7	4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methyl-benzimidazol-5-yl]benzenecarboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=C(N)c1ccc(cc1)c1cc2nc(n(C)c2cc1)c1ccc(s1)c1ccc(cc1)C(=N)N
InChI	InChI	1.06	InChI=1S/C26H22N6S/c1-32-21-11-10-19(15-2-6-17(7-3-15)24(27)28)14-20(21)31-26(32)23-13-12-22(33-23)16-4-8-18(9-5-16)25(29)30/h2-14H,1H3,(H3,27,28)(H3,29,30)
InChIKey	InChI	1.06	VXKYAQDFRKKEOR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c2ccc(cc2nc1c3sc(cc3)c4ccc(cc4)C(N)=N)c5ccc(cc5)C(N)=N
SMILES	CACTVS	3.385	Cn1c2ccc(cc2nc1c3sc(cc3)c4ccc(cc4)C(N)=N)c5ccc(cc5)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\c1ccc(cc1)c2ccc3c(c2)nc(n3C)c4ccc(s4)c5ccc(cc5)/C(=N\[H])/N)/N
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2nc1c3ccc(s3)c4ccc(cc4)C(=N)N)c5ccc(cc5)C(=N)N

249697

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