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BioLiP Library

PDB CCD ID: 5K7
Number of entries in BioLiP: 2
Chemical formula: C22 H24 O4
InChI: InChI=1S/C22H24O4/c1-26-21(25)14-15-2-4-16(5-3-15)22(17-6-10-19(23)11-7-17)18-8-12-20(24)13-9-18/h6-13,15,23-24H,2-5,14H2,1H3
InChIKey: ANBKAPQYIYCLKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2COC(=O)CC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)CC1
ACDLabs 12.01Oc3ccc(\C(=C1/CCC(CC(=O)OC)CC1)c2ccc(cc2)O)cc3
Name:methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate
ChEMBL: CHEMBL207728
ZINC: ZINC000013685677
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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