SEQ2FUN

BioLiP

PDB CCD ID: PK3
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N6 O2
InChI: InChI=1S/C12H14N6O2/c1-14-12-15-7-4-6-8(16-11(13)18-10(6)20)5(2-3-19)9(7)17-12/h4,19H,2-3H2,1H3,(H2,14,15,17)(H3,13,16,18,20)
InChIKey: VKUWLKQBGXDONE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3NC(=Nc2c(c1nc(nc1cc23)NC)CCO)N
OpenEye OEToolkits 1.5.0CNc1[nH]c2c(n1)cc3c(c2CCO)N=C(NC3=O)N
CACTVS 3.341CNc1[nH]c2c(CCO)c3N=C(N)NC(=O)c3cc2n1
Name:6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000039196469
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).