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BioLiP

PDB CCD ID: Y1D
Number of entries in BioLiP: 1
Chemical formula: C16 H15 F2 N3 O3
InChI: InChI=1S/C16H15F2N3O3/c17-11-3-4-13(12(18)10-11)19-16(23)21-7-5-20(6-8-21)15(22)14-2-1-9-24-14/h1-4,9-10H,5-8H2,(H,19,23)
InChIKey: DXWYWLDDFFYRBF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)c1
OpenEye OEToolkits 2.0.7c1cc(oc1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(cc3F)F
ACDLabs 12.01N1(CCN(CC1)C(c2ccco2)=O)C(Nc3c(cc(cc3)F)F)=O
Name:N-(2,4-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
ChEMBL: CHEMBL1458436
ZINC: ZINC000006726168
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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