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Summary Geometry Related PDB entries

2KG

Summary

Name:	(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
Formula:	C19 H21 N O4 S
Formal charge:	0
Formula weight:	359.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
OpenEye OEToolkits	1.7.6	(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-(3-methylsulfonylphenyl)azetidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cccc(c1)N3C(=O)C(C3c2ccccc2OC)(C)C)C
InChI	InChI	1.03	InChI=1S/C19H21NO4S/c1-19(2)17(15-10-5-6-11-16(15)24-3)20(18(19)21)13-8-7-9-14(12-13)25(4,22)23/h5-12,17H,1-4H3/t17-/m0/s1
InChIKey	InChI	1.03	JTEHJTAGXBHCOJ-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
SMILES	CACTVS	3.385	COc1ccccc1[CH]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1([C@@H](N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C

219140

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