MXG
Summary
| Name: | 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID |
| Formula: | C24 H36 N6 O9 S |
| Formal charge: | 0 |
| Formula weight: | 584.642 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-L-alanyl-D-gamma-glutamyl-N-{(1R)-1-[(2R)-4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxoethyl}-L-lysinamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[(1R)-1-[[(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-6-amino-hexanoyl]amino]-2-oxo-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=O)O)CCCCN)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCCCN)C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@@H]1N=C(C(=C)CS1)C(=O)O)C(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C=O)C1N=C(C(=C)CS1)C(=O)O)C(=O)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C24H36N6O9S/c1-12-11-40-22(30-19(12)24(38)39)17(10-31)29-21(35)15(6-4-5-9-25)27-18(33)8-7-16(23(36)37)28-20(34)13(2)26-14(3)32/h10,13,15-17,22H,1,4-9,11,25H2,2-3H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35)(H,36,37)(H,38,39)/t13-,15-,16+,17+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | BZBLEHRBZDVRSG-JKCYHXNASA-N |
