Summary
| Name: | 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE |
| Formula: | C16 H19 N5 O10 S |
| Formal charge: | 0 |
| Formula weight: | 473.415 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-azanyl-5-[[(2~{R})-3-(2,4-dinitrophenyl)sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(N)CCC(=O)NC(CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1 |
| InChIKey | InChI | 1.06 | FXEUKVKGTKDDIQ-UWVGGRQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCC(=O)N[CH](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
