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BioLiP

PDB CCD ID: 84O
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N
CACTVS 3.385COC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
Name:methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate
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)(download the PDF file).
  • 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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