SEQ2FUN

BioLiP

PDB CCD ID: OT9
Number of entries in BioLiP: 1
Chemical formula: C22 H24 O4
InChI: InChI=1S/C22H24O4/c1-25-18-11-5-9-17(15-18)10-6-12-19-21(23)20(26-22(19)24)14-13-16-7-3-2-4-8-16/h2-5,7-9,11,15,20,23H,6,10,12-14H2,1H3/t20-/m1/s1
InChIKey: WQRHSASTQIHYTQ-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(CCCC2=C(O)[C@@H](CCc3ccccc3)OC2=O)c1
ACDLabs 12.01COc1cccc(c1)CCCC=1C(=O)OC(CCc2ccccc2)C=1O
OpenEye OEToolkits 2.0.7COc1cccc(c1)CCCC2=C([C@H](OC2=O)CCc3ccccc3)O
CACTVS 3.385COc1cccc(CCCC2=C(O)[CH](CCc3ccccc3)OC2=O)c1
OpenEye OEToolkits 2.0.7COc1cccc(c1)CCCC2=C(C(OC2=O)CCc3ccccc3)O
Name:(5R)-4-hydroxy-3-[3-(3-methoxyphenyl)propyl]-5-(2-phenylethyl)furan-2(5H)-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).