BioLiP

PDB

BioLiP

PDB CCD ID:

5BQ

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl O5 S

InChI:

InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

InChIKey:

PQTBTIFWAXVEPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C)=O
CACTVS 3.385	C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)C2C(=O)CCCC2=O
OpenEye OEToolkits 1.9.2	CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C2C(=O)CCCC2=O

Name:

2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione;
Sulcotrione

ChEMBL:

CHEMBL2252422

ZINC:

ZINC000100004255

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).