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BioLiP

PDB CCD ID: ZKU
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N4 O3
InChI: InChI=1S/C15H16N4O3/c20-14(12-4-3-11-22-12)18-7-9-19(10-8-18)15(21)17-13-5-1-2-6-16-13/h1-6,11H,7-10H2,(H,16,17,21)
InChIKey: KPHBWCVSZXZCHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccccn1)N2CCN(CC2)C(=O)c3occc3
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)Nc1ccccn1)c1ccco1
OpenEye OEToolkits 2.0.7c1ccnc(c1)NC(=O)N2CCN(CC2)C(=O)c3ccco3
Name:4-(furan-2-carbonyl)-N-(pyridin-2-yl)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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