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BioLiP

PDB CCD ID: E7N
Number of entries in BioLiP: 2
Chemical formula: C25 H31 N5 O3 S
InChI: InChI=1S/C25H31N5O3S/c1-3-14-34(31,32)29-23-16-19(6-9-24(23)33-2)22-15-20(17-28-25(22)26)18-4-7-21(8-5-18)30-12-10-27-11-13-30/h4-9,15-17,27,29H,3,10-14H2,1-2H3,(H2,26,28)
InChIKey: JMJHOMFUECZGAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
Name:~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide
ChEMBL: CHEMBL4786742
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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