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Summary Geometry Related PDB entries

LQ4

Summary

Name:	piperlongumine
Synonyms:	1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
Formula:	C17 H19 N O5
Formal charge:	0
Formula weight:	317.336 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
OpenEye OEToolkits	2.0.7	1-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2C=CC(N(C([C@H]=[C@H]c1cc(OC)c(c(c1)OC)OC)=O)C2)=O
InChI	InChI	1.03	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
InChIKey	InChI	1.03	VABYUUZNAVQNPG-BQYQJAHWSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
SMILES	CACTVS	3.385	COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)/C=C/C(=O)N2CCC=CC2=O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)C=CC(=O)N2CCC=CC2=O

224931

數據於2024-09-11公開中

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