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Summary Geometry Related PDB entries

A1A29

Summary

Name:	1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
Formula:	C26 H34 N4 O4
Formal charge:	0
Formula weight:	466.573 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
OpenEye OEToolkits	2.0.7	3-cyclobutyl-~{N}-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)n(c2c1)C1CCC1
InChI	InChI	1.06	InChI=1S/C26H34N4O4/c1-29(2)13-7-12-27-26(31)17-10-11-20-21(14-17)30(19-8-6-9-19)25(28-20)18-15-22(32-3)24(34-5)23(16-18)33-4/h10-11,14-16,19H,6-9,12-13H2,1-5H3,(H,27,31)
InChIKey	InChI	1.06	QSAGTNCQQMIGRY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)c2nc3ccc(cc3n2C4CCC4)C(=O)NCCCN(C)C
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)c2nc3ccc(cc3n2C4CCC4)C(=O)NCCCN(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CCCNC(=O)c1ccc2c(c1)n(c(n2)c3cc(c(c(c3)OC)OC)OC)C4CCC4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCCNC(=O)c1ccc2c(c1)n(c(n2)c3cc(c(c(c3)OC)OC)OC)C4CCC4

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