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BioLiP

PDB CCD ID: EA3
Number of entries in BioLiP: 5
Chemical formula: C15 H21 Cl N2 O4 S2
InChI: InChI=1S/C15H21ClN2O4S2/c16-12-9-13(23-10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)24(17,21)22/h8-10,19H,1-7H2,(H,18,20)(H2,17,21,22)
InChIKey: PSEDAEWMXCWYRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
OpenEye OEToolkits 2.0.7c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO
Name:4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
ChEMBL: CHEMBL4450545
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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