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Summary Geometry Related PDB entries

O1L

Summary

Name:	1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
Formula:	C21 H17 Cl2 N O2
Formal charge:	0
Formula weight:	386.271 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one
OpenEye OEToolkits	2.0.7	1-[(2,4-dichlorophenyl)methyl]-4-oxidanyl-3-[(~{E})-3-phenylprop-2-enyl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(CN2C=CC(O)=C(C/C=C/c3ccccc3)C2=O)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C21H17Cl2NO2/c22-17-10-9-16(19(23)13-17)14-24-12-11-20(25)18(21(24)26)8-4-7-15-5-2-1-3-6-15/h1-7,9-13,25H,8,14H2/b7-4+
InChIKey	InChI	1.06	WFRAUCNBSDLATB-QPJJXVBHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C\C=C\c2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1
SMILES	CACTVS	3.385	OC1=C(CC=Cc2ccccc2)C(=O)N(Cc3ccc(Cl)cc3Cl)C=C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)/C=C/CC2=C(C=CN(C2=O)Cc3ccc(cc3Cl)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C=CCC2=C(C=CN(C2=O)Cc3ccc(cc3Cl)Cl)O

227344

건을2024-11-13부터공개중

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