SEQ2FUN

BioLiP

PDB CCD ID: NX5
Number of entries in BioLiP: 1
Chemical formula: C14 H10 Cl2 O2 S
InChI: InChI=1S/C14H10Cl2O2S/c15-11-6-5-9(7-12(11)16)8-19-13-4-2-1-3-10(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKey: FKRTWCFFXQWRCJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccccc1SCc2ccc(Cl)c(Cl)c2
ACDLabs 12.01Clc1ccc(cc1Cl)CSc2ccccc2C(=O)O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)SCc2ccc(c(c2)Cl)Cl
Name:2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid
ChEMBL: CHEMBL1910963
ZINC: ZINC000006884503
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).