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Summary Geometry Related PDB entries

JDA

Summary

Name:	5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
Formula:	C23 H24 N6
Formal charge:	0
Formula weight:	384.477 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
InChIKey	InChI	1.06	VUIRVWPJNKZOSS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2
SMILES	CACTVS	3.385	CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4ccccc4C(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4ccccc4C(C)C

222415

数据于2024-07-10公开中

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