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1DF : Summary
Code ![](/pdbe/static/images/help.png)
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1DF
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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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4-hydroxy-3-methoxy-5-nitrobenzoic acid
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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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C8 H7 N O6
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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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213.144 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 |
[O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O |
SMILES
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CACTVS |
3.385 |
COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AEDVAGWYAKIOIM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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22 (15 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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2012-12-11
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Last modified at ![](/pdbe/static/images/help.png)
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2013-07-09
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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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