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- ChemComp-B6U: 3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: B6U
NameName: 3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione

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Chemical information

Composition
Formula: C23H12F3N3O3 / Number of atoms: 44 / Formula weight: 435.355 / Formal charge: 0
Others

6j41
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B6U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J41
History
Create componentJan 17, 2019
Initial releaseSep 30, 2020
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 3.385OCc1ccc(F)c(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cc(ccc5F)CO)F)C2=O

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SMILES CANONICAL

CACTVS 3.385OCc1ccc(F)c(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cc(ccc5F)CO)F)C2=O

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InChI

InChI 1.03InChI=1S/C23H12F3N3O3/c24-16-6-5-11(10-30)7-15(16)19-17(25)8-12(9-18(19)26)29-21-20(27-28-29)22(31)13-3-1-2-4-14(13)23(21)32/h1-9,30H,10H2

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InChIKey

InChI 1.03JWRMSFLQXIFPOJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lp6:
Crystal structure of human DHODH in complex with inhibitor 1214

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