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BioLiP

PDB CCD ID: HOK
Number of entries in BioLiP: 1
Chemical formula: C26 H25 F3 N8 O2
InChI: InChI=1S/C26H25F3N8O2/c1-16-7-8-17(22(39)31-19-5-2-4-18(13-19)26(27,28)29)12-21(16)32-23-33-24(36-10-3-6-20(38)14-36)35-25(34-23)37-11-9-30-15-37/h2,4-5,7-9,11-13,15,20,38H,3,6,10,14H2,1H3,(H,31,39)(H,32,33,34,35)/t20-/m0/s1
InChIKey: JHUYRHDBWXUNON-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCCC(C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCC[C@@H](C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
Name:3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]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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