CE0
Summary
| Name: | (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methoxyamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Formula: | C17 H26 N6 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 506.554 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methoxyamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[(1R)-1-[[2-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-(methoxyamino)ethanoyl]amino]-2-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-2-oxo-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)COC(=O)C(NC(=O)C(NOC)C1N=C(SC1)N)C2SCC(=C(N2)C(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CON[C@H]([C@H]1CSC(=N1)N)C(=O)N[C@@H]([C@@H]2NC(=C(C)CS2)C(O)=O)C(=O)OC[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.341 | CON[CH]([CH]1CSC(=N1)N)C(=O)N[CH]([CH]2NC(=C(C)CS2)C(O)=O)C(=O)OC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(N[C@H](SC1)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)C(C2CSC(=N2)N)NOC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(NC(SC1)C(C(=O)OCC(C(=O)O)N)NC(=O)C(C2CSC(=N2)N)NOC)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H26N6O8S2/c1-6-4-32-13(22-9(6)15(27)28)11(16(29)31-3-7(18)14(25)26)21-12(24)10(23-30-2)8-5-33-17(19)20-8/h7-8,10-11,13,22-23H,3-5,18H2,1-2H3,(H2,19,20)(H,21,24)(H,25,26)(H,27,28)/t7-,8+,10+,11-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | BJJLQDBWOOZXNR-HURACDMBSA-N |
