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BioLiP

PDB CCD ID: 918
Number of entries in BioLiP: 2
Chemical formula: C18 H21 F3 N6 O
InChI: InChI=1S/C18H21F3N6O/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-3-1-2-4-26)25-17(24-14)27-5-7-28-8-6-27/h9-11H,1-8H2,(H2,22,23)
InChIKey: LAOJHMTYUJTJTR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F
CACTVS 3.385Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F
Name:5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
ZINC: ZINC000584905499
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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