BioLiP

PDB

BioLiP

PDB CCD ID:

2KG

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	COc1ccccc1[CH]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
ACDLabs 12.01	O=S(=O)(c1cccc(c1)N3C(=O)C(C3c2ccccc2OC)(C)C)C
OpenEye OEToolkits 1.7.6	CC1([C@@H](N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C
CACTVS 3.385	COc1ccccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
OpenEye OEToolkits 1.7.6	CC1(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, Lydia 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).