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BioLiP

PDB CCD ID: 69Q
Number of entries in BioLiP: 2
Chemical formula: C19 H17 F6 N7 O
InChI: InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(cccc(c1nc(NCC(O)(C)C)nc(n1)Nc2cc(ncc2)C(F)(F)F)n3)C(F)(F)F
OpenEye OEToolkits 2.0.4CC(C)(CNc1nc(nc(n1)Nc2ccnc(c2)C(F)(F)F)c3cccc(n3)C(F)(F)F)O
CACTVS 3.385CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c3cccc(n3)C(F)(F)F
Name:2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol;
Enasidenib;
AG-221
ChEMBL: CHEMBL3989908
DrugBank: DB13874
ZINC: ZINC000222731806
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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