SEQ2FUN

BioLiP

PDB CCD ID: 9IX
Number of entries in BioLiP: 2
Chemical formula: C10 H14 O2
InChI: InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3
InChIKey: OQIOHYHRGZNZCW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1O)C(C)C)O
ACDLabs 12.01
CACTVS 3.385		CC(C)c1cc(O)c(C)cc1O
Name:2-methyl-5-(propan-2-yl)benzene-1,4-diol;
Thymoquinone
ChEMBL: CHEMBL4204349
ZINC: ZINC000100292063
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).