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RKV : Summary
Code ![](/pdbe/static/images/help.png)
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RKV
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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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3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic 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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C9 H8 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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192.171 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 |
c1c(n(nc1c2ccco2)C)C(O)=O |
SMILES
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CACTVS |
3.385 |
Cn1nc(cc1C(O)=O)c2occc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1c(cc(n1)c2ccco2)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cn1nc(cc1C(O)=O)c2occc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1c(cc(n1)c2ccco2)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H8N2O3/c1-11-7(9(12)13)5-6(10-11)8-3-2-4-14-8/h2-5H,1H3,(H,12,13) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MOPCEJWYTICWJM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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22 (14 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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2020-02-13
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-10
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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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