SEQ2FUN

BioLiP

PDB CCD ID: JMV
Number of entries in BioLiP: 2
Chemical formula: C8 H7 Cl O3
InChI: InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: XSBUXVWJQVTYLC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cc(OCC(O)=O)ccc1)Cl
CACTVS 3.385OC(=O)COc1cccc(Cl)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)OCC(=O)O
Name:(3-chlorophenoxy)acetic acid
ChEMBL: CHEMBL3247405
ZINC: ZINC000001656239
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).