3S3
Summary
| Name: | (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium |
| Formula: | C16 H20 N3 O5 S |
| Formal charge: | 1 |
| Formula weight: | 366.412 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium |
| OpenEye OEToolkits | 1.7.6 | [(1R)-2-[[(1R)-1-[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-1-phenyl-ethyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2 |
| InChI | InChI | 1.03 | InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,8,10,12,14H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/p+1/t8-,10-,12+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | IEICSSILTYFRBD-QLXFMQRKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)[C@H]([NH3+])c2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)[CH]([NH3+])c2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)[NH3+] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)C(c2ccccc2)[NH3+] |
