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BioLiP

PDB CCD ID: W29
Number of entries in BioLiP: 1
Chemical formula: C12 H12 O2 S
InChI: InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
InChIKey: VXLXQOMDQVQQLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCc1ccsc1c2ccc(O)c(O)c2
ACDLabs 10.04Oc1ccc(cc1O)c2sccc2CC
OpenEye OEToolkits 1.5.0CCc1ccsc1c2ccc(c(c2)O)O
Name:4-(3-ethylthiophen-2-yl)benzene-1,2-diol
ChEMBL: CHEMBL445245
DrugBank: DB08718
ZINC: ZINC000039109390
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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