SEQ2FUN

BioLiP

PDB CCD ID: A1BVG
Number of entries in BioLiP: 5
Chemical formula: C17 H16 F N O5 S
InChI: InChI=1S/C17H16FNO5S/c18-13-8-6-12(7-9-13)16(20)14-4-1-2-5-15(14)17(21)24-10-3-11-25(19,22)23/h1-2,4-9H,3,10-11H2,(H2,19,22,23)
InChIKey: MLQZRKISRCFCFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)OCCCS(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)CCCOC(=O)c1ccccc1C(=O)c2ccc(F)cc2
ACDLabs 14.52O=C(c1ccc(F)cc1)c1ccccc1C(=O)OCCCS(N)(=O)=O
Name:3-sulfamoylpropyl 2-(4-fluorobenzoyl)benzoate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).