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Summary Geometry Related PDB entries

A1B1S

Summary

Name:	(6R,8M)-8-(2-ethoxyquinolin-6-yl)-5,5-dimethyl-2-oxo-1,2,4,5-tetrahydropyrazolo[5,1-d][1,3,5]oxadiazepine-9-carboxamide
Formula:	C20 H21 N5 O4
Formal charge:	0
Formula weight:	395.412 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(6R,8M)-8-(2-ethoxyquinolin-6-yl)-5,5-dimethyl-2-oxo-1,2,4,5-tetrahydropyrazolo[5,1-d][1,3,5]oxadiazepine-9-carboxamide
OpenEye OEToolkits	3.1.0.0	8-(2-ethoxyquinolin-6-yl)-5,5-dimethyl-2-oxidanylidene-1,4-dihydropyrazolo[5,1-d][1,3,5]oxadiazepine-9-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1c2NC(=O)OCC(C)(C)n2nc1c1cc2ccc(OCC)nc2cc1
InChI	InChI	1.06	InChI=1S/C20H21N5O4/c1-4-28-14-8-6-11-9-12(5-7-13(11)22-14)16-15(17(21)26)18-23-19(27)29-10-20(2,3)25(18)24-16/h5-9H,4,10H2,1-3H3,(H2,21,26)(H,23,27)
InChIKey	InChI	1.06	CWDPDKXUESWXBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2cc(ccc2n1)c3nn4c(NC(=O)OCC4(C)C)c3C(N)=O
SMILES	CACTVS	3.385	CCOc1ccc2cc(ccc2n1)c3nn4c(NC(=O)OCC4(C)C)c3C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOc1ccc2cc(ccc2n1)c3c(c4n(n3)C(COC(=O)N4)(C)C)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	CCOc1ccc2cc(ccc2n1)c3c(c4n(n3)C(COC(=O)N4)(C)C)C(=O)N

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