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BioLiP

PDB CCD ID: Q1P
Number of entries in BioLiP: 2
Chemical formula: C16 H13 Br F N O6 S
InChI: InChI=1S/C16H13BrFNO6S/c17-8-3-4-11(20)12(5-8)26(24,25)19-10-6-9(7-1-2-7)14(18)13(15(10)21)16(22)23/h3-7,19-21H,1-2H2,(H,22,23)
InChIKey: LZQVQCAIOFNYFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(C1CC1)cc(c(c(C(O)=O)c2F)O)NS(=O)(=O)c3cc(ccc3O)Br
CACTVS 3.385OC(=O)c1c(O)c(N[S](=O)(=O)c2cc(Br)ccc2O)cc(C3CC3)c1F
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)S(=O)(=O)Nc2cc(c(c(c2O)C(=O)O)F)C3CC3)O
Name:3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid
ChEMBL: CHEMBL4471200
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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