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Summary Geometry Related PDB entries

A1CZV

Summary

Name:	(7M)-1',8-dimethyl-7-(2-methylpyridin-4-yl)spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one
Formula:	C21 H24 N2 O2
Formal charge:	0
Formula weight:	336.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(7M)-1',8-dimethyl-7-(2-methylpyridin-4-yl)spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one
OpenEye OEToolkits	3.1.0.0	1',8-dimethyl-7-(2-methylpyridin-4-yl)spiro[3~{H}-chromene-2,4'-piperidine]-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1nccc(c1)c1ccc2c(OC3(CCN(C)CC3)CC2=O)c1C
InChI	InChI	1.06	InChI=1S/C21H24N2O2/c1-14-12-16(6-9-22-14)17-4-5-18-19(24)13-21(25-20(18)15(17)2)7-10-23(3)11-8-21/h4-6,9,12H,7-8,10-11,13H2,1-3H3
InChIKey	InChI	1.06	FNDUJJMYQXJLFX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC2(CC1)CC(=O)c3ccc(c(C)c3O2)c4ccnc(C)c4
SMILES	CACTVS	3.385	CN1CCC2(CC1)CC(=O)c3ccc(c(C)c3O2)c4ccnc(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CCN(CC4)C)CC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CCN(CC4)C)CC3=O

250835

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