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Summary Geometry Related PDB entries

3KY

Summary

Name:	6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
Formula:	C20 H25 N O2
Formal charge:	0
Formula weight:	311.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
OpenEye OEToolkits	1.7.6	6-[(4,4-dimethylcyclohexyl)methyl]-4-oxidanyl-3-phenyl-1H-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCC(C)(C)CC3
InChI	InChI	1.03	InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23)
InChIKey	InChI	1.03	WKDRRKVUJLNFSR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O
SMILES	CACTVS	3.385	CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O)C

223532

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