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BioLiP

PDB CCD ID: ZZH
Number of entries in BioLiP: 1
Chemical formula: C22 H20 O3
InChI: InChI=1S/C22H20O3/c23-22(24)21(16-18-9-5-2-6-10-18)25-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,23,24)/t21-/m0/s1
InChIKey: YVAQXSJDDQRTTP-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2ccc(cc2)OC(Cc3ccccc3)C(=O)O
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)Cc2ccccc2)Cc3ccccc3
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2
Name:(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
ChEMBL: CHEMBL489074
ZINC: ZINC000045284038
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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