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Summary Geometry Related PDB entries

OEZ

Summary

Name:	~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide
Formula:	C21 H21 N3 O3
Formal charge:	0
Formula weight:	363.41 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H21N3O3/c1-13(25)18-12-17(20-22-9-4-10-24(18)20)16-11-14(7-8-19(16)27-2)21(26)23-15-5-3-6-15/h4,7-12,15H,3,5-6H2,1-2H3,(H,23,26)
InChIKey	InChI	1.03	ZVDRWJICVNPHJL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4
SMILES	CACTVS	3.385	COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)C(=O)NC4CCC4
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)C(=O)NC4CCC4

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