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- ChemComp-A7Z: 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: A7Z
NameName: 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate

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Chemical information

Composition
Formula: C19H15FN2O4S / Number of atoms: 42 / Formula weight: 386.397 / Formal charge: 0
Others

5ui4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A7Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UI4
History
Create componentJan 25, 2017
Modify leaving atom flagJan 25, 2017
Initial releaseJan 17, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC
CACTVS 3.385COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F

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InChI

InChI 1.03InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3

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InChIKey

InChI 1.03UQAHOPRAUGLTTO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
OpenEye OEToolkits 2.0.65-(4-fluorosulfonyloxyphenyl)-4-(3-methoxyphenyl)-1-prop-2-ynyl-imidazole

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PDB entries

Showing all 1 items

PDB-5ui4:
Structure of NME1 covalently conjugated to imidazole fluorosulfate

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