SEQ2FUN

BioLiP

PDB CCD ID: WPT
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N O3
InChI: InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc1ccc(cc1)NCc1cc(Oc2ccccc2)ccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)CNc3ccc(cc3)CCC(=O)O
CACTVS 3.385OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
Name:3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid
ChEMBL: CHEMBL207881
ZINC: ZINC000013831241
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).