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BioLiP

PDB CCD ID: 7VZ
Number of entries in BioLiP: 10
Chemical formula: C14 H18 Cl N O4 S2
InChI: InChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)12(8-11(10)15)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)
InChIKey: QYEZJVLETJURBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1Cl)SC2CCCCC2)S(=O)(=O)N
CACTVS 3.385COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O
Name:methyl 2-chloranyl-4-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).
  • 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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