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BioLiP

PDB CCD ID: A1AG5
Number of entries in BioLiP: 2
Chemical formula: C16 H10 Cl2 N2 O4 S
InChI: InChI=1S/C16H10Cl2N2O4S/c17-12-5-3-9(8-13(12)18)25(23,24)20-14-6-4-11(16(21)22)10-2-1-7-19-15(10)14/h1-8,20H,(H,21,22)
InChIKey: FOXJHCVTBQEFGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)c3ncccc13
ACDLabs 12.01Clc1ccc(cc1Cl)S(=O)(=O)Nc1ccc(c2cccnc12)C(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(ccc(c2nc1)NS(=O)(=O)c3ccc(c(c3)Cl)Cl)C(=O)O
Name:8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic 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).
  • 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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