SEQ2FUN

BioLiP

PDB CCD ID: A1IUA
Number of entries in BioLiP: 3
Chemical formula: C13 H20 O
InChI: InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+/t12-/m0/s1
InChIKey: CRIGTVCBMUKRSL-PZBABLGHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC=CC(=O)C1C(=CCCC1(C)C)C
CACTVS 3.385CC=CC(=O)[CH]1C(=CCCC1(C)C)C
CACTVS 3.385C/C=C/C(=O)[C@@H]1C(=CCCC1(C)C)C
OpenEye OEToolkits 2.0.7C/C=C/C(=O)C1C(=CCCC1(C)C)C
Name:alpha-damascone;
(~{E})-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
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).