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BioLiP

PDB CCD ID: 4GB
Number of entries in BioLiP: 2
Chemical formula: C17 H26 N2 O4 S2
InChI: InChI=1S/C17H26N2O4S2/c1-3-24-13-23-17-9-8-15(12-16(17)18-14(2)20)25(21,22)19-10-6-4-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)
InChIKey: AIEGOEOVERPZDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCCC2
OpenEye OEToolkits 1.9.2CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2
CACTVS 3.385CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2
Name:N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
ZINC: ZINC000584904857
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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