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BioLiP

PDB CCD ID: QBN
Number of entries in BioLiP: 2
Chemical formula: C25 H27 N O
InChI: InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
InChIKey: NYDCDZSEEAUOHN-IZHYLOQSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(\c1ccccc1)=C(/c2ccccc2)c3ccc(OCCNC)cc3
OpenEye OEToolkits 2.0.7CCC(=C(c1ccccc1)c2ccc(cc2)OCCNC)c3ccccc3
OpenEye OEToolkits 2.0.7CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCNC)/c3ccccc3
CACTVS 3.385CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCNC)cc3
Name:2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
ChEMBL: CHEMBL4525767
ZINC: ZINC000001588900
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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