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BioLiP

PDB CCD ID: ZO5
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N3 O5
InChI: InChI=1S/C18H19N3O5/c22-17(15-2-1-9-24-15)20-5-7-21(8-6-20)18(23)19-11-13-3-4-14-16(10-13)26-12-25-14/h1-4,9-10H,5-8,11-12H2,(H,19,23)
InChIKey: OROHVINEJMFCOR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCc1ccc2OCOc2c1)N3CCN(CC3)C(=O)c4occc4
OpenEye OEToolkits 2.0.7c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc4c(c3)OCO4
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)NCc1ccc2OCOc2c1)c1ccco1
Name:N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
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)(download the PDF file).
  • 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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