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BioLiP

PDB CCD ID: SOF
Number of entries in BioLiP: 2
Chemical formula: C25 H33 N3 O2
InChI: InChI=1S/C25H33N3O2/c1-2-26-16-18-27(19-17-26)23-12-14-28(15-13-23)25(29)20-30-24-10-8-22(9-11-24)21-6-4-3-5-7-21/h3-11,23H,2,12-20H2,1H3
InChIKey: BODMOCLWYAYDCG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccccc4
Name:2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone
ChEMBL: CHEMBL3965046
ZINC: ZINC000019885504
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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