SEQ2FUN

BioLiP

PDB CCD ID: L3C
Number of entries in BioLiP: 1
Chemical formula: C8 H7 Cl O2
InChI: InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: OITNBJHJJGMFBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCl)C(=O)O
ACDLabs 12.01ClCc1ccc(cc1)C(=O)O
CACTVS 3.385OC(=O)c1ccc(CCl)cc1
Name:4-(chloromethyl)benzoic acid
ChEMBL: CHEMBL101844
ZINC: ZINC000001713271
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).