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Summary Geometry Related PDB entries

YNS

Summary

Name:	4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide
Formula:	C22 H28 N8
Formal charge:	0
Formula weight:	404.511 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide
OpenEye OEToolkits	2.0.7	4-[5-[6-[(3,5-dimethylphenyl)amino]pyridin-2-yl]-4-methyl-1,2,3-triazol-1-yl]piperidine-1-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(cc(C)c1)Nc1cccc(n1)c1c(C)nnn1C1CCN(CC1)C(=N)N
InChI	InChI	1.03	InChI=1S/C22H28N8/c1-14-11-15(2)13-17(12-14)25-20-6-4-5-19(26-20)21-16(3)27-28-30(21)18-7-9-29(10-8-18)22(23)24/h4-6,11-13,18H,7-10H2,1-3H3,(H3,23,24)(H,25,26)
InChIKey	InChI	1.03	KEWZHLXKQSXXAR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)cc(Nc2cccc(n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1
SMILES	CACTVS	3.385	Cc1cc(C)cc(Nc2cccc(n2)c3n(nnc3C)C4CCN(CC4)C(N)=N)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/N1CCC(CC1)n2c(c(nn2)C)c3cccc(n3)Nc4cc(cc(c4)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)Nc2cccc(n2)c3c(nnn3C4CCN(CC4)C(=N)N)C)C

223532

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