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BioLiP Library

PDB CCD ID: 4UC
Number of entries in BioLiP: 4
Chemical formula: C26 H23 N3 O5 S
InChI: InChI=1S/C26H23N3O5S/c1-3-34-20-12-8-18(9-13-20)25-16-23(22-6-4-5-7-24(22)28-25)26(31)27-19-10-14-21(15-11-19)35(32,33)29-17(2)30/h4-16H,3H2,1-2H3,(H,27,31)(H,29,30)
InChIKey: CIXFCEPFGWODEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)=O)c4ccccc4n2
OpenEye OEToolkits 1.9.2CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4)S(=O)(=O)NC(=O)C
ACDLabs 12.01c4(ccc(NC(c3c1ccccc1nc(c2ccc(OCC)cc2)c3)=O)cc4)S(=O)(=O)NC(=O)C
Name:N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
ChEMBL: CHEMBL566945
ZINC: ZINC000000995205
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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