1VB
Summary
| Name: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide |
| Formula: | C19 H20 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 400.452 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide |
| OpenEye OEToolkits | 1.7.6 | 3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1ccc(cc1)C(NC(=O)CCC3=Nc2c(cccc2)C(=O)N3)C |
| InChI | InChI | 1.03 | InChI=1S/C19H20N4O4S/c1-12(13-6-8-14(9-7-13)28(20,26)27)21-18(24)11-10-17-22-16-5-3-2-4-15(16)19(25)23-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,26,27)(H,22,23,25)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | HHRFLQNTWASYFZ-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3ccccc3C(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3ccccc3C(=O)N2 |
