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BioLiP

PDB CCD ID: 084
Number of entries in BioLiP: 1
Chemical formula: C28 H29 F3 N6
InChI: InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
InChIKey: QICPQLFMWYQJGX-SFHVURJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3ccccc3)C)C)C4CCNCC4)c5
CACTVS 3.341C[CH](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5
OpenEye OEToolkits 1.5.0CC(c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F
CACTVS 3.341C[C@H](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5
OpenEye OEToolkits 1.5.0C[C@@H](c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F
Name:4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE
ChEMBL: CHEMBL305178
DrugBank: DB01761
ZINC: ZINC000021289776

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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