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- ChemComp-F45: [6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: F45
NameName: [6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone

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Chemical information

Composition
Formula: C18H12FNO4 / Number of atoms: 36 / Formula weight: 325.291 / Formal charge: 0
Others

5icm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F45 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ICM
History
Create componentFeb 23, 2016
Initial releaseJul 13, 2016
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 12.01Fc1ccc(cc1O)C(c2nc(ccc2)c3ccc(c(c3)O)O)=O
CACTVS 3.385Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3
OpenEye OEToolkits 2.0.4c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3
OpenEye OEToolkits 2.0.4c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O

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InChI

InChI 1.03InChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H

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InChIKey

InChI 1.03USZFAGSFWNNZLX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
OpenEye OEToolkits 2.0.4[6-[3,4-bis(oxidanyl)phenyl]pyridin-2-yl]-(4-fluoranyl-3-oxidanyl-phenyl)methanone

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PDB entries

Showing all 5 items

PDB-5icm:
17beta-hydroxysteroid dehydrogenase type 14 in complex with a non-steroidal inhibitor

PDB-6ffb:
17beta-hydroxysteroid dehydrogenase 14 variant S205 - mutant Q148A - in complex with a nonsteroidal inhibitor

PDB-6g4l:
17beta-hydroxysteroid Dehydrogenase Type 14 Mutant Y253A in Complex With a Non-steroidal Inhibitor

PDB-6gbt:
17beta-hydroxysteroid dehydrogenase type 14 Mutant Y253A in complex with a non-steroidal inhibitor

PDB-6zr6:
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with non-steroidal inhibitor

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