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BioLiP

PDB CCD ID: O47
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F3 N4 O
InChI: InChI=1S/C18H19F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-10,22H,4-5H2,1-3H3/b22-10+
InChIKey: FLPAOFVJMBOQGB-LSHDLFTRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C/c1nc(cc(n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C)CCC
OpenEye OEToolkits 1.7.0CCCc1cc(nc(n1)C=N)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C
CACTVS 3.370CCCc1cc(nc(C=N)n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C
ACDLabs 12.01FC(F)(F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[N@H])c2
Name:3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
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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