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BioLiP

PDB CCD ID: WZV
Number of entries in BioLiP: 6
Chemical formula: C20 H20 F3 N5 O3
InChI: InChI=1S/C20H20F3N5O3/c1-19(9-16(29)28(2)18(24)27-19)12-4-3-5-13(8-12)26-17(30)15-7-6-14(10-25-15)31-11-20(21,22)23/h3-8,10H,9,11H2,1-2H3,(H2,24,27)(H,26,30)/t19-/m0/s1
InChIKey: ZJFIBYCNZHIVEL-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
CACTVS 3.385CN1C(=N[C@@](C)(CC1=O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
ACDLabs 12.01O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)(F)F)cc1)c2)(C)C3)N)C
OpenEye OEToolkits 1.9.2C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F
OpenEye OEToolkits 1.9.2CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(F)F
Name:5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide
ZINC: ZINC000095920556
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)(download the PDF file).
  • 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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