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BioLiP

PDB CCD ID: ZKL
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N3 O3
InChI: InChI=1S/C15H23N3O3/c1-3-4-7-16-15(20)18-9-8-17(11-12(18)2)14(19)13-6-5-10-21-13/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,16,20)/t12-/m1/s1
InChIKey: HESHQILVHQSCOB-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCNC(=O)N1CCN(C[C@@H]1C)C(=O)c2occc2
OpenEye OEToolkits 2.0.7CCCCNC(=O)N1CCN(C[C@@H]1C)C(=O)c2ccco2
ACDLabs 12.01O=C(N1CCN(C(=O)NCCCC)C(C)C1)c1ccco1
CACTVS 3.385CCCCNC(=O)N1CCN(C[CH]1C)C(=O)c2occc2
OpenEye OEToolkits 2.0.7CCCCNC(=O)N1CCN(CC1C)C(=O)c2ccco2
Name:(2R)-N-butyl-4-(furan-2-carbonyl)-2-methylpiperazine-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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