AXA
Summary
| Name: | (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide |
| Formula: | C22 H21 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 467.498 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (5S)-5-(2-amino-2-oxo-ethyl)-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1Nc2c(OC1)ccc(c2)CNC(=O)C3=Nc4sc5c(c4C(=O)N3)C(CC(=O)N)CCC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)C[C@@H]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4 |
| SMILES | CACTVS | 3.341 | NC(=O)C[CH]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CCC[C@H]5CC(=O)N)C(=O)N3)NC(=O)CO2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CCCC5CC(=O)N)C(=O)N3)NC(=O)CO2 |
| InChI | InChI | 1.03 | InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | ITADELAVAWJACR-NSHDSACASA-N |
