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BioLiP

PDB CCD ID: 2YX
Number of entries in BioLiP: 1
Chemical formula: C18 H15 N7 O
InChI: InChI=1S/C18H15N7O/c19-9-11-3-1-10(2-4-11)5-6-21-18-23-14-7-12-13(8-15(14)24-18)22-17(20)25-16(12)26/h1-4,7-8H,5-6H2,(H2,21,23,24)(H3,20,22,25,26)
InChIKey: NYFZULJQMISTPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2cc3nc(NCCc4ccc(cc4)C#N)[nH]c3cc2C(=O)N1
ACDLabs 12.01N#Cc1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
OpenEye OEToolkits 1.7.6c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C#N
Name:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
ChEMBL: CHEMBL4483739
ZINC: ZINC000230498210
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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