DQB
Summary
| Name: | 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHYL]AMINO}BENZOYL)AMINO]BUTANOIC ACID |
| Formula: | C20 H21 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 395.412 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-{[(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}phenyl)carbonyl]amino}butanoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]phenyl]carbonylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCCNC(=O)c1ccc(cc1)NCc3ccc2N=C(NC(=O)c2c3)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N |
| InChI | InChI | 1.03 | InChI=1S/C20H21N5O4/c21-20-24-16-8-3-12(10-15(16)19(29)25-20)11-23-14-6-4-13(5-7-14)18(28)22-9-1-2-17(26)27/h3-8,10,23H,1-2,9,11H2,(H,22,28)(H,26,27)(H3,21,24,25,29) |
| InChIKey | InChI | 1.03 | YOIMGYLREAGVGB-UHFFFAOYSA-N |
