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BioLiP

PDB CCD ID: 5K4
Number of entries in BioLiP: 2
Chemical formula: C21 H24 O2
InChI: InChI=1S/C21H24O2/c1-2-15-4-3-5-18(14-15)21(16-6-10-19(22)11-7-16)17-8-12-20(23)13-9-17/h6-13,15,22-23H,2-5,14H2,1H3/t15-/m0/s1
InChIKey: ZDUITSJEBSTYBM-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01Oc3ccc(/C(c1ccc(O)cc1)=C2/CCCC(CC)C2)cc3
CACTVS 3.385CC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2CC[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
OpenEye OEToolkits 1.9.2CCC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
Name:4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol
ZINC: ZINC000584905051
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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