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 | 10.04 | L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine |
OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1ccc(cc1N(=O)=O)N(=O)=O |
InChI | InChI | 1.02b | InChI=1/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/f/h18-19,23,26H |
InChIKey | InChI | 1.02b | FXEUKVKGTKDDIQ-ZMIYAPQADI |
SMILES_CANONICAL | CACTVS | 3.341 | 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 | 3.341 | 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 | 1.5.0 | c1cc(c(cc1N(=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 | 1.5.0 | c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |