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BioLiP

PDB CCD ID: JBB
Number of entries in BioLiP: 3
Chemical formula: C12 H10 O2 S2
InChI: InChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)
InChIKey: WSMPZJFCOIZVQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(CSc2sccc2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CSc2cccs2
Name:3-(thiophen-2-ylsulfanylmethyl)benzoic acid
ZINC: ZINC000000124714
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).
  • 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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