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- ChemComp-B6R: 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotria... -

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Basic information

EntryDatabase: PDB chemical components / ID: B6R
NameName: 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione

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Chemical information

Composition
Formula: C23H13F2N3O3 / Number of atoms: 44 / Formula weight: 417.364 / Formal charge: 0
Others

6j3k
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B6R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J3K
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 3.385COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F

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InChI

InChI 1.03InChI=1S/C23H13F2N3O3/c1-31-14-6-4-5-12(9-14)19-17(24)10-13(11-18(19)25)28-21-20(26-27-28)22(29)15-7-2-3-8-16(15)23(21)30/h2-11H,1H3

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InChIKey

InChI 1.03MBRGIUONQXHXCP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lp7:
Crystal structure of human DHODH in complex with inhibitor 0944

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