SEQ2FUN

BioLiP

PDB CCD ID: 9QM
Number of entries in BioLiP: 4
Chemical formula: C25 H22 F2 N4 O2
InChI: InChI=1S/C25H22F2N4O2/c1-29-13-15-30(16-14-29)25-28-23-21(3-2-4-22(23)27)24(32)31(25)18-7-11-20(12-8-18)33-19-9-5-17(26)6-10-19/h2-12H,13-16H2,1H3
InChIKey: NUGPMKZYSBKNPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C2=Nc3c(F)cccc3C(=O)N2c4ccc(Oc5ccc(F)cc5)cc4
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C2=Nc3c(cccc3F)C(=O)N2c4ccc(cc4)Oc5ccc(cc5)F
Name:8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one
ChEMBL: CHEMBL4437589
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).