0HG
Summary
| Name: | N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine |
| Synonyms: | S-(p-bromobenzyl)-glutathione |
| Formula: | C17 H23 Br N3 O6 S |
| Formal charge: | 1 |
| Formula weight: | 477.35 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine |
| OpenEye OEToolkits | 1.7.0 | [(2S)-5-[[(2R)-3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-1-hydroxy-1,5-dioxo-pentan-2-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+] |
| SMILES_CANONICAL | CACTVS | 3.370 | [NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | [NH3+][CH](CCC(=O)N[CH](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])Br |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+])Br |
| InChI | InChI | 1.03 | InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | HMNYAPVDRLKBJH-STQMWFEESA-O |
