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BioLiP

PDB CCD ID: 71Q
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl F3 N3 O3
InChI: InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKey: OXKNHBBDOIMFFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1(CCN(CC1)C(c2ccco2)=O)CC(=O)Nc3cc(C(F)(F)F)ccc3Cl
OpenEye OEToolkits 2.0.5c1cc(oc1)C(=O)N2CCN(CC2)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1
Name:N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
ChEMBL: CHEMBL600764
ZINC: ZINC000053193522
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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