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BioLiP

PDB CCD ID: 2YW
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N6 O3
InChI: InChI=1S/C19H18N6O3/c1-28-17(27)11-4-2-10(3-5-11)6-7-21-19-23-14-8-12-13(9-15(14)24-19)22-18(20)25-16(12)26/h2-5,8-9H,6-7H2,1H3,(H2,21,23,24)(H3,20,22,25,26)
InChIKey: OYIIDOTURROWKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
CACTVS 3.385COC(=O)c1ccc(CCNc2[nH]c3cc4C(=O)NC(=Nc4cc3n2)N)cc1
OpenEye OEToolkits 1.7.6COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
Name:methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
ChEMBL: CHEMBL4469249
ZINC: ZINC000230498151
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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