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BioLiP

PDB CCD ID: 178
Number of entries in BioLiP: 2
Chemical formula: C18 H22 O2 S
InChI: InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
InChIKey: NEMLLZAROZVCCE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O
ACDLabs 10.04S(c1ccc(O)c(c1)C(C)C)c2cc(c(O)cc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1cc(ccc1O)Sc2ccc(c(c2)C(C)C)O
Name:4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL
DrugBank: DB02881
ZINC: ZINC000005963381
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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