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BioLiP

PDB CCD ID: 5KG
Number of entries in BioLiP: 2
Chemical formula: C21 H24 O3
InChI: InChI=1S/C21H24O3/c22-14-13-15-1-3-16(4-2-15)21(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h5-12,15,22-24H,1-4,13-14H2
InChIKey: YQPOGTYYEGSNFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC(CC2)CCO)c3ccc(cc3)O)O
ACDLabs 12.01c1c(ccc(c1)O)/C(c2ccc(cc2)O)=C3\CCC(CC3)CCO
Name:4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
ChEMBL: CHEMBL205232
ZINC: ZINC000013685663

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).
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