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- ChemComp-1FO: 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1FO
NameName: 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

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Chemical information

Composition
Formula: C17H12FNO5 / Number of atoms: 36 / Formula weight: 329.279 / Formal charge: 0
Others

4iqt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IQT
History
Create componentJan 17, 2013
Other modificationJan 17, 2013
Initial releaseSep 4, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2cccc(F)c2
CACTVS 3.370OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2cccc(F)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2cccc(F)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C17H12FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b5-4+,15-8-

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InChIKey

InChI 1.03WQEAOCAOIXLGFY-OQLOTXMNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z,5E)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
OpenEye OEToolkits 1.7.66-[4-(3-fluorophenyl)carbonyl-1H-pyrrol-2-yl]-2-oxidanyl-4-oxidanylidene-hexa-2,5-dienoic acid

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PDB entries

Showing all 2 items

PDB-4iqt:
Tdt core in complex with inhibitor 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

PDB-4iqv:
Tdt core in complex with inhibitor 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid and ssDNA

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