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Summary Geometry Related PDB entries

5U2

Summary

Name:	5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one
Formula:	C19 H24 N2 O4
Formal charge:	0
Formula weight:	344.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H24N2O4/c1-12-5-14(8-20(2)19(12)23)13-6-17(24-3)16(18(7-13)25-4)11-21-9-15(22)10-21/h5-8,15,22H,9-11H2,1-4H3
InChIKey	InChI	1.03	YZIWDEXMYWHXDR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1CN2CC(O)C2)C3=CN(C)C(=O)C(=C3)C
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1CN2CC(O)C2)C3=CN(C)C(=O)C(=C3)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC1=CC(=CN(C1=O)C)c2cc(c(c(c2)OC)CN3CC(C3)O)OC
SMILES	OpenEye OEToolkits	2.0.4	CC1=CC(=CN(C1=O)C)c2cc(c(c(c2)OC)CN3CC(C3)O)OC

224931

数据于2024-09-11公开中

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