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BioLiP

PDB CCD ID: V31
Number of entries in BioLiP: 3
Chemical formula: C14 H12 Br N O4 S
InChI: InChI=1S/C14H12BrNO4S/c15-11-6-7-13(12(8-11)14(17)18)16-21(19,20)9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKey: RQMLGQUAXPPRSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)Nc2ccc(cc2C(=O)O)Br
Name:5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
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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