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BioLiP

PDB CCD ID: QEZ
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Br N O4 S
InChI: InChI=1S/C17H16BrNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h5-10,19H,1-4H2,(H,20,21)
InChIKey: PCBPZTPLEQENRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1S(=O)(=O)Nc3ccc(cc3C(=O)O)Br)CCCC2
Name:5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
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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