2YY
Summary
| Name: | 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid |
| Formula: | C18 H16 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 364.358 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[2-[(6-azanyl-8-oxidanylidene-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4 |
| InChI | InChI | 1.03 | InChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25) |
| InChIKey | InChI | 1.03 | TZNQMGFEWYPGDR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2cc3nc(NCCc4ccc(cc4)C(O)=O)[nH]c3cc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2cc3nc(NCCc4ccc(cc4)C(O)=O)[nH]c3cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C(=O)O |
