WK6
L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine
| Created: | 2023-10-05 |
| Last modified: | 2025-03-19 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 54 |
| Chiral Atom Count | 2 |
| Bond Count | 54 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | L-gamma-glutamyl-S-(benzylcarbamothioyl)-L-cysteinylglycine |
| Systematic Name (OpenEye OEToolkits) | (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 |
| Formula | C18 H24 N4 O6 S2 |
| Molecular Weight | 456.536 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCC(=O)NC(CSC(=S)NCc1ccccc1)C(=O)NCC(=O)O |
| SMILES | CACTVS | 3.385 | N[CH](CCC(=O)N[CH](CSC(=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
| Canonical SMILES | CACTVS | 3.385 | N[C@@H](CCC(=O)N[C@H](CSC(=S)NCc1ccccc1)C(=O)NCC(O)=O)C(O)=O |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 129716893 |
