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BioLiP

PDB CCD ID: NXY
Number of entries in BioLiP: 4
Chemical formula: C12 H8 Cl2 O2 S2
InChI: InChI=1S/C12H8Cl2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKey: UCHDVTOVFHVWOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1CSc2ccsc2C(=O)O)Cl)Cl
CACTVS 3.370OC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2
ACDLabs 12.01O=C(O)c2sccc2SCc1cc(Cl)c(Cl)cc1
Name:3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid
ChEMBL: CHEMBL1403981
ZINC: ZINC000003883136
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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