SEQ2FUN

BioLiP

PDB CCD ID: IKQ
Number of entries in BioLiP: 1
Chemical formula: C19 H22 O3
InChI: InChI=1S/C19H22O3/c20-16-12-17(22-19(21)13-16)11-10-15-8-4-5-9-18(15)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,15,17-18,20H,4-5,8-9,12H2/b11-10+/t15-,17+,18-/m1/s1
InChIKey: ATBIRKHGICSWAG-FKPYVRRLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C=C(O)CC(/C=C/C2CCCCC2c2ccccc2)O1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CCCC[C@@H]2/C=C/[C@H]3CC(=CC(=O)O3)O
CACTVS 3.385OC1=CC(=O)O[CH](C1)C=C[CH]2CCCC[CH]2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCCCC2C=CC3CC(=CC(=O)O3)O
CACTVS 3.385OC1=CC(=O)O[C@H](C1)/C=C/[C@H]2CCCC[C@@H]2c3ccccc3
Name:(6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-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).