SEQ2FUN

BioLiP

PDB CCD ID: WUI
Number of entries in BioLiP: 1
Chemical formula: C26 H27 F3 N6 O
InChI: InChI=1S/C26H27F3N6O/c1-16-10-25(11-16,24-32-30-15-33(24)3)20-7-5-6-18(8-20)22-9-21(26(27,28)29)14-35(23(22)36)17(2)19-12-31-34(4)13-19/h5-9,12-17H,10-11H2,1-4H3/t16-,17-,25+/m1/s1
InChIKey: QRNMXYQPWPALPI-BFIDETRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)[C@H](C)c4cnn(c4)C)C(F)(F)F)c5nncn5C
CACTVS 3.385C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C
CACTVS 3.385C[C@@H]1C[C@](C1)(c2cccc(c2)C3=CC(=CN([C@H](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C
OpenEye OEToolkits 2.0.7CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cnn(c4)C)C(F)(F)F)c5nncn5C
Name:3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).