SEQ2FUN

BioLiP

PDB CCD ID: J7B
Number of entries in BioLiP: 3
Chemical formula: C22 H20 N2 O3
InChI: InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
InChIKey: VEQODTWEXCBUAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN
CACTVS 3.385NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O
Name:2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
ChEMBL: CHEMBL4475961
ZINC: ZINC000223802946
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).