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BioLiP

PDB CCD ID: O87
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F3 N3 O2
InChI: InChI=1S/C21H18F3N3O2/c22-21(23,24)14-4-3-5-15(12-14)26-8-10-27(11-9-26)20(29)17-13-19(28)25-18-7-2-1-6-16(17)18/h1-7,12-13H,8-11H2,(H,25,28)
InChIKey: NKHDYQSOEVSMNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C1=CC(=O)Nc2ccccc21)N1CCN(CC1)c1cc(ccc1)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)C3=CC(=O)Nc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
Name:4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one
ChEMBL: CHEMBL1498723
ZINC: ZINC000013598230
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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