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BioLiP

PDB CCD ID: F8H
Number of entries in BioLiP: 2
Chemical formula: C24 H26 F N7 O3
InChI: InChI=1S/C24H26FN7O3/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29)
InChIKey: FLJOFQUXYAWOPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)ncnc2c1
OpenEye OEToolkits 2.0.6CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Nc3c4c(cc(cc4F)OCCOC)ncn3
Name:~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
ChEMBL: CHEMBL4216473
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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