BioLiP

PDB

BioLiP

PDB CCD ID:

84O

Number of entries in BioLiP:

Chemical formula:

C14 H18 Cl N O4 S2

InChI:

InChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)11(15)8-12(10)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)

InChIKey:

PURDMVQHUYFOQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N
CACTVS 3.385	COC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O

Name:

methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate

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).