Structure of PDB 2r6k Chain A Binding Site BS01 |
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| Ligand ID | GTX |
| InChI | InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1 |
| InChIKey | HXJDWCWJDCOHDG-RYUDHWBXSA-O |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O | | CACTVS 3.341 | CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O | | ACDLabs 10.04 | O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC | | OpenEye OEToolkits 1.5.0 | CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+] | | OpenEye OEToolkits 1.5.0 | CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] |
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| Formula | C16 H30 N3 O6 S |
| Name | S-HEXYLGLUTATHIONE |
| ChEMBL | |
| DrugBank | |
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| PDB chain | 2r6k Chain A Residue 5100
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