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BioLiP

PDB CCD ID: 6ZQ
Number of entries in BioLiP: 4
Chemical formula: C26 H26 Cl F N4 O
InChI: InChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3
InChIKey: GGOPIKDXRWZLMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c4ccccc4Cl)n1
ACDLabs 12.01Clc1ccccc1N3C(=O)c2cc(F)ccc2N=C3CCc4nc(ccc4)CN(CC)CC
OpenEye OEToolkits 2.0.5CCN(CC)Cc1cccc(n1)CCC2=Nc3ccc(cc3C(=O)N2c4ccccc4Cl)F
Name:3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
ZINC: ZINC000147689143
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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