SEQ2FUN

BioLiP

PDB CCD ID: IMW
Number of entries in BioLiP: 1
Chemical formula: C10 H12 O2
InChI: InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=CC(=O)C(=CC1=O)C(C)C
CACTVS 3.370CC(C)C1=CC(=O)C(=CC1=O)C
ACDLabs 12.01O=C1C=C(C(=O)C=C1C(C)C)C
Name:2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione;
Thymoquinone;
2-isopropyl-5-methylbenzo-1,4-quinone
ChEMBL: CHEMBL1672002
DrugBank: DB16447
ZINC: ZINC000000164367
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).