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BioLiP Library

PDB CCD ID: DF5
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N2 O4 S
InChI: InChI=1S/C17H15N2O4S/c1-23-14-6-9-16-13(11-14)3-2-10-19(16)17(20)12-4-7-15(8-5-12)24(18,21)22/h2-11H,1H3,(H2,18,21,22)/q+1
InChIKey: DUMRKZDLHIONQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)ccc[n+]2C(=O)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.385COc1ccc2c(ccc[n+]2C(=O)c3ccc(cc3)[S](N)(=O)=O)c1
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)C(=O)[n+]2cccc3c2ccc(c3)OC
Name:6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium
ZINC: ZINC000263620376
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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