NC1
Summary
| Name: | NITROCEFIN ACYL-SERINE |
| Formula: | C24 H21 N5 O11 S2 |
| Formal charge: | -2 |
| Formula weight: | 619.58 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[(1R)-2-[(2S)-2-amino-3-oxido-3-oxo-propoxy]-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]C(=O)C(N)COC(=O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C([O-])=O)\C=C\c3ccc([N+]([O-])=O)cc3[N+]([O-])=O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](COC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C([O-])=O)C([O-])=O |
| SMILES | CACTVS | 3.341 | N[CH](COC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C([O-])=O)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CC(=O)N[C@@H]([C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-])C(=O)OC[C@@H](C(=O)[O-])N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CC(=O)NC(C2NC(=C(CS2)C=Cc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-])C(=O)OCC(C(=O)[O-])N |
| InChI | InChI | 1.03 | InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | GPHOELDACAWWAE-DEKCOHRESA-L |
