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BioLiP

PDB CCD ID: FU9
Number of entries in BioLiP: 1
Chemical formula: C22 H16 F3 N5 O2
InChI: InChI=1S/C22H16F3N5O2/c23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19/h1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30)
InChIKey: UXZATHOFDZQOMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1)Nc5nc2cc(C(=O)O)ccc2c3c5nc(nc3)NC4CC4
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24
Name:3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid;
CX-5279
ChEMBL: CHEMBL1682297
ZINC: ZINC000066102247
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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