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55R : Summary
Code ![](/pdbe/static/images/help.png)
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55R
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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-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic 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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C13 H10 N2 O3
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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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242.23 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=C(O)c2c(N/N=C1/C=CC(=O)C=C1)cccc2 |
SMILES
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CACTVS |
3.385 |
OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(c(c1)C(=O)O)NN=C2C=CC(=O)C=C2 |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(c(c1)C(=O)O)NN=C2C=CC(=O)C=C2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,15H,(H,17,18) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FBVSMDPNVYJNON-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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28 (18 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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2015-07-30
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Last modified at ![](/pdbe/static/images/help.png)
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2016-03-18
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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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