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1FQ : Summary
Code ![](/pdbe/static/images/help.png)
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1FQ
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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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(2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic 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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C17 H12 F N O5
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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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329.279 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(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2ccc(F)cc2 |
SMILES
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CACTVS |
3.370 |
OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2ccc(F)cc2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O)F |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2ccc(F)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)c2cc([nH]c2)/C=C/C(=O)/C=C(/C(=O)O)\O)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H12FNO5/c18-12-3-1-10(2-4-12)16(22)11-7-13(19-9-11)5-6-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b6-5+,15-8- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XOINLIFLBUUBGT-RSIRFQHMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (24 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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2013-01-17
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Last modified at ![](/pdbe/static/images/help.png)
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2013-08-30
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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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