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BioLiP

PDB CCD ID: Y1S
Number of entries in BioLiP: 1
Chemical formula: C12 H14 F3 N3 O3
InChI: InChI=1S/C12H14F3N3O3/c13-12(14,15)8-16-11(20)18-5-3-17(4-6-18)10(19)9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,16,20)
InChIKey: IWBAEWXJNBZVON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2occc2
ACDLabs 12.01N2(CCN(C(=O)c1ccco1)CC2)C(NCC(F)(F)F)=O
OpenEye OEToolkits 2.0.7c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
Name:4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)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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