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BioLiP

PDB CCD ID: 68E
Number of entries in BioLiP: 2
Chemical formula: C25 H20 N2 O5 S2
InChI: InChI=1S/C25H20N2O5S2/c1-16-14-21(32-2)20(22-11-10-18(33-22)8-5-13-28)15-19(16)25(29)27-34(30,31)23-9-3-6-17-7-4-12-26-24(17)23/h3-4,6-7,9-12,14-15,28H,13H2,1-2H3,(H,27,29)
InChIKey: IGHQXATTWZGDIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(cc(C)c(C(=O)NS(=O)(c1cccc2cccnc12)=O)cc3c4sc(cc4)C#CCO)OC
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1C(=O)NS(=O)(=O)c2cccc3c2nccc3)c4ccc(s4)C#CCO)OC
CACTVS 3.385COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34
Name:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
ChEMBL: CHEMBL4282493
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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