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BioLiP

PDB CCD ID: Y0A
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N3 O3
InChI: InChI=1S/C14H21N3O3/c1-2-3-6-15-14(19)17-9-7-16(8-10-17)13(18)12-5-4-11-20-12/h4-5,11H,2-3,6-10H2,1H3,(H,15,19)
InChIKey: PCSBCRGVRIMVFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCNC(=O)N1CCN(CC1)C(=O)c2occc2
ACDLabs 12.01N2(CCN(C(=O)c1ccco1)CC2)C(NCCCC)=O
OpenEye OEToolkits 2.0.7CCCCNC(=O)N1CCN(CC1)C(=O)c2ccco2
Name:N-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide
ChEMBL: CHEMBL1353123
ZINC: ZINC000006741866
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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