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BioLiP

PDB CCD ID: 5K5
Number of entries in BioLiP: 2
Chemical formula: C23 H26 O2
InChI: InChI=1S/C23H26O2/c24-21-11-7-17(8-12-21)23(18-9-13-22(25)14-10-18)20-6-5-16-3-1-2-4-19(16)15-20/h7-14,16,19,24-25H,1-6,15H2/t16-,19-/m1/s1
InChIKey: WEMBKOCKJAUOFA-VQIMIIECSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1/C(CCC2C1CCCC2)=C(/c3ccc(cc3)O)c4ccc(O)cc4
CACTVS 3.385Oc1ccc(cc1)C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CC[C@H]3CCCC[C@@H]3C2)c4ccc(cc4)O)O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC3CCCCC3C2)c4ccc(cc4)O)O
CACTVS 3.385Oc1ccc(cc1)C(=C2CC[CH]3CCCC[CH]3C2)c4ccc(O)cc4
Name:4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol
ZINC: ZINC000584904983
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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