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BioLiP

PDB CCD ID: 5KF
Number of entries in BioLiP: 2
Chemical formula: C21 H24 O3
InChI: InChI=1S/C21H24O3/c22-13-12-15-2-1-3-18(14-15)21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17/h4-11,15,22-24H,1-3,12-14H2/t15-/m1/s1
InChIKey: VAVQANAFORJBCW-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc1ccc(cc1)\C(=C2\CCCC(C2)CCO)c3ccc(cc3)O
CACTVS 3.385OCC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCCC(C2)CCO)c3ccc(cc3)O)O
CACTVS 3.385OCC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC[C@@H](C2)CCO)c3ccc(cc3)O)O
Name:4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
ZINC: ZINC000013685700
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).
  • 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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