SEQ2FUN

BioLiP

PDB CCD ID: J92
Number of entries in BioLiP: 8
Chemical formula: C18 H25 Cl N2 O5 S2
InChI: InChI=1S/C18H25ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h10-12H,2-9H2,1H3,(H,21,23)(H2,20,24,25)
InChIKey: AUBRGAXHAIBSRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N
CACTVS 3.385COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
Name:methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
ChEMBL: CHEMBL4588838
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).