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BioLiP

PDB CCD ID: Q1M
Number of entries in BioLiP: 2
Chemical formula: C14 H11 Br Cl N O6 S
InChI: InChI=1S/C14H11BrClNO6S/c1-23-11-3-2-7(15)4-12(11)24(21,22)17-10-6-8(16)5-9(13(10)18)14(19)20/h2-6,17-18H,1H3,(H,19,20)
InChIKey: HLGWNAJQDWZVDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1S(=O)(=O)Nc2cc(cc(c2O)C(=O)O)Cl)Br
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)cc(C(O)=O)c2O
ACDLabs 12.01c1c(cc(C(=O)O)c(c1NS(c2c(OC)ccc(c2)Br)(=O)=O)O)Cl
Name:3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid
ChEMBL: CHEMBL4515727
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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