SEQ2FUN

BioLiP

PDB CCD ID: D5O
Number of entries in BioLiP: 4
Chemical formula: C16 H18 O4
InChI: InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2
InChIKey: ZYQPLLMXINVPHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
OpenEye OEToolkits 2.0.7c1c(cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O
Name:3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-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).