2KG
(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
Created: | 2013-11-18 |
Last modified: | 2014-03-26 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 46 |
Chiral Atom Count | 1 |
Bond Count | 48 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one |
Systematic Name (OpenEye OEToolkits) | (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-(3-methylsulfonylphenyl)azetidin-2-one |
Formula | C19 H21 N O4 S |
Molecular Weight | 359.439 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1cccc(c1)N3C(=O)C(C3c2ccccc2OC)(C)C)C |
SMILES | CACTVS | 3.385 | COc1ccccc1[CH]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C |
Canonical SMILES | CACTVS | 3.385 | COc1ccccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CC1([C@@H](N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)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 |
Related Resource References
Resource Name | Reference |
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PubChem | 73330345 |