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BioLiP

PDB CCD ID: DZC
Number of entries in BioLiP: 1
Chemical formula: C28 H25 F3 N6 O
InChI: InChI=1S/C28H25F3N6O/c1-19-20(6-7-23-17-33-26-18-32-8-9-37(23)26)4-3-5-25(19)27(38)34-22-14-21(28(29,30)31)15-24(16-22)36-12-10-35(2)11-13-36/h3-5,8-9,14-18H,10-13H2,1-2H3,(H,34,38)
InChIKey: MFTCKIGOHVOPIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4cnc5n4ccnc5
Name:3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(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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