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BioLiP

PDB CCD ID: Y0Y
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N3 O4
InChI: InChI=1S/C17H19N3O4/c1-23-14-6-4-13(5-7-14)18-17(22)20-10-8-19(9-11-20)16(21)15-3-2-12-24-15/h2-7,12H,8-11H2,1H3,(H,18,22)
InChIKey: ARUJFUATKHSUDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3ccco3
ACDLabs 12.01N2(CCN(C(=O)c1ccco1)CC2)C(Nc3ccc(OC)cc3)=O
CACTVS 3.385COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)cc1
Name:4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
ZINC: ZINC000006730920
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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