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70T : Summary
Code ![](/pdbe/static/images/help.png)
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70T
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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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2-methyl-5-nitro-1H-indole
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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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C9 H8 N2 O2
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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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176.172 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 |
12.01 |
c2c1cc(ccc1nc2C)[N+]([O-])=O |
SMILES
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CACTVS |
3.385 |
Cc1[nH]c2ccc(cc2c1)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1cc2cc(ccc2[nH]1)[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.385 |
Cc1[nH]c2ccc(cc2c1)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1cc2cc(ccc2[nH]1)[N+](=O)[O-] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IDJGRXQMAHESOD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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21 (13 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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2016-08-09
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Last modified at ![](/pdbe/static/images/help.png)
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2017-02-10
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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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