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BioLiP

PDB CCD ID: 3R7
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N O4 S
InChI: InChI=1S/C15H13NO4S/c1-2-11-8-9-13(15(17)18)14(10-11)16-21(19,20)12-6-4-3-5-7-12/h2-10,16H,1H2,(H,17,18)
InChIKey: SWCRJSPSKPQDKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C=Cc1ccc(c(c1)NS(=O)(=O)c2ccccc2)C(=O)O
ACDLabs 12.01O=S(=O)(Nc1cc(/C=C)ccc1C(=O)O)c2ccccc2
CACTVS 3.385OC(=O)c1ccc(C=C)cc1N[S](=O)(=O)c2ccccc2
Name:4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid
ChEMBL: CHEMBL3126333
ZINC: ZINC000103239732
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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