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BioLiP

PDB CCD ID: ITE
Number of entries in BioLiP: 3
Chemical formula: C10 H9 N5 O
InChI: InChI=1S/C10H9N5O/c1-11-10-14-7-2-5-6(3-8(7)15-10)12-4-13-9(5)16/h2-4H,1H3,(H2,11,14,15)(H,12,13,16)
InChIKey: DGRUEIDKEKQZFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CNc1[nH]c2cc3c(cc2n1)N=CNC3=O
CACTVS 3.370CNc1[nH]c2cc3C(=O)NC=Nc3cc2n1
ACDLabs 12.01O=C2c3cc1nc(nc1cc3N=CN2)NC
Name:2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL: CHEMBL3298016
ZINC: ZINC000095921288
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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