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BioLiP

PDB CCD ID: Y0G
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F N3 O4
InChI: InChI=1S/C17H18FN3O4/c1-24-12-4-5-14(13(18)11-12)19-17(23)21-8-6-20(7-9-21)16(22)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3,(H,19,23)
InChIKey: FEVZYVVNRULDBL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(C(=O)Nc1ccc(OC)cc1F)CCN(CC2)C(c3occc3)=O
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)F)NC(=O)N2CCN(CC2)C(=O)c3ccco3
CACTVS 3.385COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)c1
Name:N-(2-fluoro-4-methoxyphenyl)-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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