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Summary Geometry Related PDB entries

6GF

Summary

Name:	6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
Formula:	C23 H22 N6 O
Formal charge:	0
Formula weight:	398.46 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-methoxyphenyl)-N~4~,N~4~-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.4	6-(4-methoxyphenyl)-~{N}4,~{N}4-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(N(Cc1ncccc1)Cc2ccccn2)cc(c3ccc(OC)cc3)nc(n4)N
InChI	InChI	1.03	InChI=1S/C23H22N6O/c1-30-20-10-8-17(9-11-20)21-14-22(28-23(24)27-21)29(15-18-6-2-4-12-25-18)16-19-7-3-5-13-26-19/h2-14H,15-16H2,1H3,(H2,24,27,28)
InChIKey	InChI	1.03	FIGQTBBMNODYCB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2cc(nc(N)n2)N(Cc3ccccn3)Cc4ccccn4
SMILES	CACTVS	3.385	COc1ccc(cc1)c2cc(nc(N)n2)N(Cc3ccccn3)Cc4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COc1ccc(cc1)c2cc(nc(n2)N)N(Cc3ccccn3)Cc4ccccn4
SMILES	OpenEye OEToolkits	2.0.4	COc1ccc(cc1)c2cc(nc(n2)N)N(Cc3ccccn3)Cc4ccccn4

223166

数据于2024-07-31公开中

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