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BioLiP

PDB CCD ID: PXR
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N O2
InChI: InChI=1S/C22H27NO2/c1-23-15-18-11-13-21(14-12-18)24-17-20-9-5-6-10-22(20)25-16-19-7-3-2-4-8-19/h2-4,6-8,10-11,13,23H,5,9,12,14-17H2,1H3
InChIKey: JMIJSVWEMHQQSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2
OpenEye OEToolkits 2.0.7CNCC1=CC=C(CC1)OCC2=C(C=CCC2)OCc3ccccc3
Name:N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine
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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