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Summary Geometry Related PDB entries

92D

Summary

Name:	N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
Formula:	C26 H30 N4 O2
Formal charge:	0
Formula weight:	430.542 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
OpenEye OEToolkits	2.0.6	~{N}-(3-~{tert}-butylphenyl)-4-methyl-3-(6-morpholin-4-ylpyrimidin-4-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1c3cc(N2CCOCC2)ncn3)C(Nc4cc(ccc4)C(C)(C)C)=O)C
InChI	InChI	1.03	InChI=1S/C26H30N4O2/c1-18-8-9-19(25(31)29-21-7-5-6-20(15-21)26(2,3)4)14-22(18)23-16-24(28-17-27-23)30-10-12-32-13-11-30/h5-9,14-17H,10-13H2,1-4H3,(H,29,31)
InChIKey	InChI	1.03	MVCIEOOXCBYSMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C
SMILES	CACTVS	3.385	Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C

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