SEQ2FUN

BioLiP

PDB CCD ID: 6KX
Number of entries in BioLiP: 1
Chemical formula: C10 H16 O
InChI: InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
InChIKey: MOQGCGNUWBPGTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=C(C(CCC1)(C)C)C=O
CACTVS 3.385CC1=C(C=O)C(C)(C)CCC1
Name:beta-cyclocitral
ChEMBL: CHEMBL1952257
ZINC: ZINC000005766948
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).