SEQ2FUN

BioLiP

PDB CCD ID: 3IT
Number of entries in BioLiP: 2
Chemical formula: C10 H10 O2
InChI: InChI=1S/C10H10O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-6H,1H2,2H3,(H,11,12)
InChIKey: AYEFINNLGCCCNK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=C)C1=C(C(=O)C=CC=C1)O
CACTVS 3.385CC(=C)C1=C(O)C(=O)C=CC=C1
ACDLabs 12.01C=C(/C)C=1C=CC=CC(=O)C=1O
Name:2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one;
3-isopropenyl-tropolone
ChEMBL: CHEMBL4549174
ZINC: ZINC000000082544
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).