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3CR : Summary
Code ![](/pdbe/static/images/help.png)
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3CR
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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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(2E)-2-(hydroxyimino)-3-phenylpropanoic 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 H9 N 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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179.173 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)\C(=N\O)Cc1ccccc1 |
SMILES
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CACTVS |
3.385 |
ON=C(Cc1ccccc1)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CC(=NO)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
O/N=C(Cc1ccccc1)/C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C/C(=N\O)/C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-8+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PNTMGOUAICFJQK-CSKARUKUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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22 (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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2014-07-30
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Last modified at ![](/pdbe/static/images/help.png)
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2015-02-06
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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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