NEF
Summary
| Name: | Nitrocefin - open form |
| Synonyms: | (2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Formula: | C21 H18 N4 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 534.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-5-[(~{E})-2-(2,4-dinitrophenyl)ethenyl]-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | PYBZXZZHQKFSGC-CZHQAMEJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | 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)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CC(=O)NC(C2NC(=C(CS2)C=Cc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)O)C(=O)O |
