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BioLiP

PDB CCD ID: 5C9
Number of entries in BioLiP: 3
Chemical formula: C29 H27 N O2
InChI: InChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3
InChIKey: RKDXQYHEHNCBQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC\C(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
CACTVS 3.385CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
Name:4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
ZINC: ZINC000584904881
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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