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BioLiP

PDB CCD ID: A1LX1
Number of entries in BioLiP: 1
Chemical formula: C18 H14 F3 N5 O2
InChI: InChI=1S/C18H14F3N5O2/c19-18(20,21)12-4-6-14(7-5-12)26-17(28)25(16(27)15(11-22)24-26)10-8-13-3-1-2-9-23-13/h1-7,9,11,22H,8,10H2/b22-11-
InChIKey: YEBJSFQNRVLLRG-JJFYIABZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCN2C(=O)C(=NN(C2=O)c3ccc(cc3)C(F)(F)F)C=N
CACTVS 3.385FC(F)(F)c1ccc(cc1)N2N=C(C=N)C(=O)N(CCc3ccccn3)C2=O
OpenEye OEToolkits 2.0.7[H]/N=C\C1=NN(C(=O)N(C1=O)CCc2ccccn2)c3ccc(cc3)C(F)(F)F
Name:6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
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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