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- ChemComp-BVO: 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]b... -

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Basic information

EntryDatabase: PDB chemical components / ID: BVO
NameName: 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]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

6jmd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BVO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JMD
History
Create componentMar 14, 2019
Initial releaseMar 18, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OCc1cccc(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)c5cccc(c5)CO)F)C2=O

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SMILES CANONICAL

CACTVS 3.385OCc1cccc(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)c5cccc(c5)CO)F)C2=O

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InChI

InChI 1.03InChI=1S/C23H13F2N3O3/c24-17-9-14(10-18(25)19(17)13-5-3-4-12(8-13)11-29)28-21-20(26-27-28)22(30)15-6-1-2-7-16(15)23(21)31/h1-10,29H,11H2

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InChIKey

InChI 1.03INHJBTZMBKOVDA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jmd:
Crystal structure of human DHODH in complex with inhibitor 1223

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