SEQ2FUN

BioLiP

PDB CCD ID: Y9E
Number of entries in BioLiP: 1
Chemical formula: C10 H10 O3
InChI: InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKey: PPKAIMDMNWBOKN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(=O)CCc1ccccc1
CACTVS 3.385OC(=O)C(=O)CCc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(=O)C(=O)O
Name:2-oxo-4-phenylbutanoic acid
ChEMBL: CHEMBL16281
ZINC: ZINC000001845776
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).