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BioLiP Library

PDB CCD ID: ZJ7
Number of entries in BioLiP: 3
Chemical formula: C14 H14 O2 S
InChI: InChI=1S/C14H14O2S/c1-8-6-9(2)13(10(3)7-8)11-4-5-12(17-11)14(15)16/h4-7H,1-3H3,(H,15,16)
InChIKey: KRVQNZWUCJAZTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(=O)c1ccc(s1)c1c(C)cc(C)cc1C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C)c2ccc(s2)C(=O)O)C
CACTVS 3.385Cc1cc(C)c(c(C)c1)c2sc(cc2)C(O)=O
Name:5-(2,4,6-trimethylphenyl)thiophene-2-carboxylic acid
ChEMBL: CHEMBL5090353
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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