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BioLiP

PDB CCD ID: 5BQ
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 12.01O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C)=O
CACTVS 3.385C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)C2C(=O)CCCC2=O
OpenEye OEToolkits 1.9.2CS(=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, 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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