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BioLiP

PDB CCD ID: BVE
Number of entries in BioLiP: 1
Chemical formula: C31 H27 N2 O2 S
InChI: InChI=1S/C31H27N2O2S/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27/h1-19,22-23H,20-21H2,(H2,32,34,35)/q+1
InChIKey: PORBWRYRABBHDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4ccc(cc4)S(=O)(=O)N)c5ccccc5
CACTVS 3.385N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1
Name:4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
ChEMBL: CHEMBL1184537
ZINC: ZINC000027999454
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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