SEQ2FUN

BioLiP

PDB CCD ID: RL9
Number of entries in BioLiP: 0
Chemical formula: C17 H13 F N2 O3
InChI: InChI=1S/C17H13FN2O3/c18-14-3-1-12(17(22)23)8-13(14)9-20-16(21)11-2-4-15-10(7-11)5-6-19-15/h1-8,19H,9H2,(H,20,21)(H,22,23)
InChIKey: JKFYNJOLPXQHQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)c1
ACDLabs 12.01O=C(O)c1cc(CNC(=O)c2cc3cc[NH]c3cc2)c(F)cc1
OpenEye OEToolkits 2.0.7c1cc2c(cc[nH]2)cc1C(=O)NCc3cc(ccc3F)C(=O)O
Name:4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid

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).