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BioLiP

PDB CCD ID: E5K
Number of entries in BioLiP: 2
Chemical formula: C26 H35 N3 O3
InChI: InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3
InChIKey: HQHBRBVCWLKIRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.6CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC
Name:1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
ChEMBL: CHEMBL4284619
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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