SEQ2FUN

BioLiP

PDB CCD ID: 0BV
Number of entries in BioLiP: 1
Chemical formula: C16 H12 O
InChI: InChI=1S/C16H12O/c17-10-9-13-11-12-5-1-2-6-14(12)16-8-4-3-7-15(13)16/h1-8,10-11H,9H2
InChIKey: GLWZSGUBBSQBKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=CCc2cc3c(c1c2cccc1)cccc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(c3c2cccc3)CC=O
CACTVS 3.370O=CCc1cc2ccccc2c3ccccc13
Name:phenanthren-9-ylacetaldehyde;
9-ethylphenanthrene, oxidized and bound form
ZINC: ZINC000098207785
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).