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- ChemComp-7JE: 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JE
NameName: 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide
Synonyms: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide

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Chemical information

Composition
Formula: C29H24FN3O4 / Number of atoms: 61 / Formula weight: 497.517 / Formal charge: 0
Others

5p9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9N
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
Modify synonymsMar 13, 2021
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

CACTVS 3.385Cn1ncc2cc(ccc12)[CH](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2cn1)C(c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O

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SMILES CANONICAL

CACTVS 3.385Cn1ncc2cc(ccc12)[C@H](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2cn1)[C@@H](c3cccc(c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O

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InChI

InChI 1.03InChI=1S/C29H24FN3O4/c1-33-25-10-7-20(12-22(25)16-32-33)27(35)19-4-2-3-17(11-19)15-31-29(37)24-13-21(14-26(34)28(24)36)18-5-8-23(30)9-6-18/h2-14,16,27,34-36H,15H2,1H3,(H,31,37)/t27-/m1/s1

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InChIKey

InChI 1.03AYTCJOWSEKPFCS-HHHXNRCGSA-N

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PDB entries

Showing all 1 items

PDB-5p9n:
humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A

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