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Summary Geometry Related PDB entries

WC3

Summary

Name:	2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-methyl-N-[(2-methylpyridin-3-yl)methyl]ethanamide
Formula:	C26 H28 N6 O3
Formal charge:	0
Formula weight:	472.539 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-~{N}-methyl-~{N}-[(2-methylpyridin-3-yl)methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H28N6O3/c1-17-13-18(2)32(30-17)26-28-23(20-8-10-22(34-5)11-9-20)14-24(29-26)35-16-25(33)31(4)15-21-7-6-12-27-19(21)3/h6-14H,15-16H2,1-5H3
InChIKey	InChI	1.06	VJEOBRGFUNEYOH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2cc(OCC(=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C
SMILES	CACTVS	3.385	COc1ccc(cc1)c2cc(OCC(=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccnc3C)c4ccc(cc4)OC)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccnc3C)c4ccc(cc4)OC)C

227344

건을2024-11-13부터공개중

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