SEQ2FUN

BioLiP

PDB CCD ID: GKN
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N O3
InChI: InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKey: IMRDLYFNSFXCTK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=O)O
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2
Name:3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
ChEMBL: CHEMBL4074486
ZINC: ZINC000008906795
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).