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Summary Geometry Related PDB entries

UZG

Summary

Name:	2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide
Formula:	C22 H20 N4 O3
Formal charge:	0
Formula weight:	388.419 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide
OpenEye OEToolkits	2.0.7	2-[4-(3,4-dimethoxyphenoxy)phenyl]-3~{H}-benzimidazole-5-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c(OC)ccc(c1)Oc2ccc(cc2)c4nc3ccc(cc3n4)\C(=N)N
InChI	InChI	1.03	InChI=1S/C22H20N4O3/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-25-17-9-5-14(21(23)24)11-18(17)26-22/h3-12H,1-2H3,(H3,23,24)(H,25,26)
InChIKey	InChI	1.03	QMVSFWHTZQVRCC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N)cc1OC
SMILES	CACTVS	3.385	COc1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)Oc4ccc(c(c4)OC)OC)\N
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(=N)N

227344

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