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BioLiP

PDB CCD ID: NHJ
Number of entries in BioLiP: 1
Chemical formula: C18 H14 F3 N5 O
InChI: InChI=1S/C18H14F3N5O/c19-18(20,21)12-2-1-3-14(10-12)24-15-8-9-23-17(26-15)25-13-6-4-11(5-7-13)16(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26)
InChIKey: WTPGNNPEEJSILJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N)C(F)(F)F
CACTVS 3.370NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1
ACDLabs 12.01FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3
Name:4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide
ChEMBL: CHEMBL3899351
ZINC: ZINC000095920720
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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