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BioLiP

PDB CCD ID: 45E
Number of entries in BioLiP: 8
Chemical formula: C22 H26 N2 O5
InChI: InChI=1S/C22H26N2O5/c1-16-6-4-7-17(14-16)29-15-20(25)23-10-12-24(13-11-23)22(26)18-8-5-9-19(27-2)21(18)28-3/h4-9,14H,10-13,15H2,1-3H3
InChIKey: LUMCNRKHZRYQOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cccc(c1)OCC(=O)N2CCN(CC2)C(=O)c3cccc(c3OC)OC
CACTVS 3.385COc1cccc(C(=O)N2CCN(CC2)C(=O)COc3cccc(C)c3)c1OC
ACDLabs 12.01O=C(N2CCN(C(=O)c1cccc(OC)c1OC)CC2)COc3cc(ccc3)C
Name:1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
ChEMBL: CHEMBL3827954
ZINC: ZINC000000779542
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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