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Summary Geometry Related PDB entries

43C

Summary

Name:	4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
Formula:	C21 H18 N6
Formal charge:	0
Formula weight:	354.408 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
OpenEye OEToolkits	1.9.2	4-[3-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-5-phenyl-imidazol-4-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
InChI	InChI	1.03	InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
InChIKey	InChI	1.03	OAPIWVHFYSEARE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1
SMILES	CACTVS	3.385	Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4
SMILES	OpenEye OEToolkits	1.9.2	Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4

222415

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