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Summary Geometry Related PDB entries

083

Summary

Name:	4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide
Formula:	C21 H18 N6
Formal charge:	0
Formula weight:	354.408 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,6-dimethyl-N'-[3-(pyridin-2-yl)isoquinolin-1-yl]pyrimidine-2-carboximidamide
OpenEye OEToolkits	1.9.2	4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C
InChI	InChI	1.03	InChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27)
InChIKey	InChI	1.03	YKSJLEVXPOMXPZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
SMILES	CACTVS	3.385	Cc1cc(C)nc(n1)C(N)=Nc2nc(cc3ccccc23)c4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(nc(n1)/C(=N/c2c3ccccc3cc(n2)c4ccccn4)/N)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(nc(n1)C(=Nc2c3ccccc3cc(n2)c4ccccn4)N)C

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