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GSB : Summary
Code ![](/pdbe/static/images/help.png)
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GSB
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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S-BENZYL-GLUTATHIONE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C17 H23 N3 O6 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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397.446 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc1ccccc1 |
SMILES
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CACTVS |
3.341 |
N[CH](CCC(=O)N[CH](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XYJWEQWNNKNSFU-STQMWFEESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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