SEQ2FUN

BioLiP

PDB CCD ID: LSQ
Number of entries in BioLiP: 1
Chemical formula: C9 H9 Cl O2
InChI: InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChIKey: CLTDVBQNUHHYCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1cccc(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CCC(=O)O
Name:3-(3-chlorophenyl)propanoic acid
ChEMBL: CHEMBL4450225
ZINC: ZINC000000334870
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).