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BioLiP

PDB CCD ID: 5KD
Number of entries in BioLiP: 2
Chemical formula: C26 H26 O3
InChI: InChI=1S/C26H26O3/c1-29-25-15-9-18(10-16-25)21-3-2-4-22(17-21)26(19-5-11-23(27)12-6-19)20-7-13-24(28)14-8-20/h5-16,21,27-28H,2-4,17H2,1H3/t21-/m0/s1
InChIKey: GRAXEIZXWPNVOA-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1)[C@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2
CACTVS 3.385COc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
ACDLabs 12.01Oc1ccc(cc1)\C(=C2/CC(CCC2)c3ccc(OC)cc3)c4ccc(cc4)O
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2
Name:4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol
ZINC: ZINC000584904777
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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