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BioLiP

PDB CCD ID: J2I
Number of entries in BioLiP: 2
Chemical formula: C23 H24 F2 N8 O2
InChI: InChI=1S/C23H24F2N8O2/c1-14-10-20(29-28-14)26-22-19-4-3-5-33(19)30-23(27-22)32-8-6-31(7-9-32)21(34)13-16-17(24)11-15(35-2)12-18(16)25/h3-5,10-12H,6-9,13H2,1-2H3,(H2,26,27,28,29,30)
InChIKey: CFXACTJFCDMPJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc([nH]n1)Nc2c3cccn3nc(n2)N4CCN(CC4)C(=O)Cc5c(cc(cc5F)OC)F
CACTVS 3.370COc1cc(F)c(CC(=O)N2CCN(CC2)c3nn4cccc4c(Nc5[nH]nc(C)c5)n3)c(F)c1
ACDLabs 12.01Fc1cc(OC)cc(F)c1CC(=O)N5CCN(c3nc(Nc2cc(nn2)C)c4cccn4n3)CC5
Name:2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
ChEMBL: CHEMBL1615027
ZINC: ZINC000064746684
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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