H2A
Summary
| Name: | (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCTANE-2-CARBOXYLATE |
| Formula: | C19 H27 N4 O9 S |
| Formal charge: | -1 |
| Formula weight: | 487.504 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3R,6R,7R)-3-[(acetyloxy)methyl]-7-({(6S)-6-[(ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate |
| OpenEye OEToolkits | 1.5.0 | (6R,7R)-3-(acetyloxymethyl)-7-[[(6S)-6-(2-azaniumylethanoylamino)-7-oxido-7-oxo-heptanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]C(=O)C(NC(=O)C[NH3+])CCCCC(=O)NC2C(=O)N1C2SCC(COC(=O)C)C1C([O-])=O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)OC[C@@H]1CS[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H]1C([O-])=O |
| SMILES | CACTVS | 3.341 | CC(=O)OC[CH]1CS[CH]2[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[CH]1C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)OCC1CS[C@@H]2[C@@H](C(=O)N2C1C(=O)[O-])NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)OCC1CSC2C(C(=O)N2C1C(=O)[O-])NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/p-1/t10-,11+,14-,15+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | JDAREAJBQYNCGO-UPMYTKPLSA-M |
