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BioLiP

PDB CCD ID: A3W
Number of entries in BioLiP: 1
Chemical formula: C17 H20 F3 N7 O2
InChI: InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
InChIKey: ADGGYDAFIHSYFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(c(cnc1N)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
Name:5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine;
PQR309
ChEMBL: CHEMBL4084907
DrugBank: DB14846
ZINC: ZINC000068203488
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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