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BioLiP

PDB CCD ID: Y1A
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N3 O3
InChI: InChI=1S/C13H19N3O3/c1-10(2)14-13(18)16-7-5-15(6-8-16)12(17)11-4-3-9-19-11/h3-4,9-10H,5-8H2,1-2H3,(H,14,18)
InChIKey: IASWPNQZESANJQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)NC(=O)N1CCN(CC1)C(=O)c2ccco2
CACTVS 3.385CC(C)NC(=O)N1CCN(CC1)C(=O)c2occc2
ACDLabs 12.01N2(CCN(C(=O)c1ccco1)CC2)C(NC(C)C)=O
Name:4-(furan-2-carbonyl)-N-(propan-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).
  • 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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