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BioLiP

PDB CCD ID: 2KG
Number of entries in BioLiP: 4
Chemical formula: C19 H21 N O4 S
InChI: 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: JTEHJTAGXBHCOJ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1[CH]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
ACDLabs 12.01O=S(=O)(c1cccc(c1)N3C(=O)C(C3c2ccccc2OC)(C)C)C
OpenEye OEToolkits 1.7.6CC1([C@@H](N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C
CACTVS 3.385COc1ccccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
OpenEye OEToolkits 1.7.6CC1(C(N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C
Name:(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
ZINC: ZINC000098208189
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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