4OV
Summary
| Name: | (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Formula: | C19 H24 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 452.481 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (2R)-2-[(1R)-2-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propoxy]-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(O)(=O)C1=C(C)CSC(N1)C(C(=O)OCC(C(O)=O)N)NC(C(N)c2ccccc2)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H24N4O7S/c1-9-8-31-16(23-13(9)18(27)28)14(19(29)30-7-11(20)17(25)26)22-15(24)12(21)10-5-3-2-4-6-10/h2-6,11-12,14,16,23H,7-8,20-21H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t11-,12+,14-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | MDWSKJLKCDZDJQ-CQJJVWNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)OC[C@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C(=O)OC[CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=C(N[C@H](SC1)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)[C@@H](c2ccccc2)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=C(NC(SC1)C(C(=O)OCC(C(=O)O)N)NC(=O)C(c2ccccc2)N)C(=O)O |
