X16
Summary
| Name: | N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
| Formula: | C19 H21 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 415.466 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-2-azanyl-N-[3-(4-azanyl-2-methyl-quinazolin-7-yl)phenyl]sulfonyl-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(nc1N)C)c2)c3)C(N)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | CTJLRNBGVURJQO-QGHHPUGFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(C)nc3c2 |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(C)nc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)[C@H]([C@@H](C)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)C(C(C)O)N |
