SEQ2FUN

BioLiP

PDB CCD ID: JTH
Number of entries in BioLiP: 4
Chemical formula: C10 H12 O3
InChI: InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)
InChIKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)C1=CC=C(O)C(=O)C(=C1)O
ACDLabs 11.02O=C1C(O)=CC=C(C=C1O)C(C)C
OpenEye OEToolkits 1.7.0CC(C)C1=CC=C(C(=O)C(=C1)O)O
Name:2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one;
beta-thujaplicinol
ChEMBL: CHEMBL550937
ZINC: ZINC000005447539
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).