SEQ2FUN

BioLiP

PDB CCD ID: 810
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N6 O3
InChI: InChI=1S/C13H14N6O3/c1-3-22-13(21)19-12-15-7-5-9-8(16-11(14-2)17-9)4-6(7)10(20)18-12/h4-5H,3H2,1-2H3,(H2,14,16,17)(H2,15,18,19,20,21)
InChIKey: KXOJIFFEGXMDQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC(=Nc3c1cc2nc(nc2c3)NC)NC(=O)OCC
CACTVS 3.385CCOC(=O)NC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 2.0.4CCOC(=O)NC1=Nc2cc3c(cc2C(=O)N1)[nH]c(n3)NC
Name:ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl]carbamate
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).