SEQ2FUN

BioLiP

PDB CCD ID: S79
Number of entries in BioLiP: 1
Chemical formula: C20 H16 N6 O
InChI: InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
InChIKey: MCEZMMDIEXECTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N
CACTVS 3.341NC1=Nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2C(=O)N1
ACDLabs 10.04O=C1NC(=Nc3c1cc2nc(nc2c3)NCc5c4ccccc4ccc5)N
Name:6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
DrugBank: DB08512
ZINC: ZINC000016052484
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).