409
Summary
| Name: | N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
| Formula: | C18 H19 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 401.44 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-2-azanyl-N-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonyl-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | QIPHQMPGDDKWIL-HWPZZCPQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2 |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O |
