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GAJ : Summary
Code ![](/pdbe/static/images/help.png)
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GAJ
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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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N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE
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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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C14 H9 N5 O4 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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343.317 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=S(=O)(/N=C1/NN=NN1)c3cc2C(=O)c4c(Oc2cc3)cccc4 |
SMILES
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CACTVS |
3.341 |
O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4NN=NN4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=O)c3cc(ccc3O2)S(=O)(=O)N=C4NN=NN4 |
Canonical SMILES
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CACTVS |
3.341 |
O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4NN=NN4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=O)c3cc(ccc3O2)S(=O)(=O)N=C4NN=NN4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HJWYZPGYPZNDTN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (24 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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2005-10-24
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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