SEQ2FUN

BioLiP

PDB CCD ID: EBB
Number of entries in BioLiP: 4
Chemical formula: C15 H14 N4 O S
InChI: InChI=1S/C15H14N4OS/c1-9-4-5-11-13(10(9)2)18-12(19-14(11)20)8-21-15-16-6-3-7-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)
InChIKey: NHFMMPLQVIZDPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ncccn3
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1C)N=C(NC2=O)CSc3ncccn3
Name:7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
ChEMBL: CHEMBL5186007
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).