WK6
Summary
| Name: | L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine |
| Formula: | C18 H24 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 456.536 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(phenylmethyl)carbamothioylsulfanyl]propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCC(=O)NC(CSC(=S)NCc1ccccc1)C(=O)NCC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C18H24N4O6S2/c19-12(17(27)28)6-7-14(23)22-13(16(26)20-9-15(24)25)10-30-18(29)21-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,29)(H,22,23)(H,24,25)(H,27,28)/t12-,13+/m0/s1 |
| InChIKey | InChI | 1.06 | MGUPJNNTVYXHBZ-QWHCGFSZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC(=O)N[C@H](CSC(=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCC(=O)N[CH](CSC(=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
