BioLiP

PDB

BioLiP

PDB CCD ID:

92L

Number of entries in BioLiP:

Chemical formula:

C14 H13 N O7 S

InChI:

InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,18H,2-4H2,1H3

InChIKey:

PILIZHLSOWYJPQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O
CACTVS 3.385	C[S](=O)(=O)c1ccc([C](O)=[C]2C(=O)C[CH2]CC2=O)c(c1)[N+]([O-])=O

Name:

2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione;
Mesotrione

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).