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BioLiP

PDB CCD ID: 41N
Number of entries in BioLiP: 4
Chemical formula: C20 H20 N2 O4
InChI: InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
InChIKey: DMJGPASMZSNEAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCOc4c3
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4
ACDLabs 12.01O=C(c1ccc(cc1)N4CCN(C(=O)c2ccc3OCOc3c2)CC4)C
Name:1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
ChEMBL: CHEMBL1376995
ZINC: ZINC000001054159
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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