SEQ2FUN

BioLiP

PDB CCD ID: 3BZ
Number of entries in BioLiP: 3
Chemical formula: C7 H5 Cl O2
InChI: InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey: LULAYUGMBFYYEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cc(Cl)ccc1
CACTVS 3.341OC(=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)C(=O)O
Name:3-chlorobenzoate
ChEMBL: CHEMBL20563
ZINC: ZINC000000156863
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).