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- ChemComp-V05: 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tet... -

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Basic information

EntryDatabase: PDB chemical components / ID: V05
NameName: 3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide

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Chemical information

Composition
Formula: C13H9F2N7O2 / Number of atoms: 33 / Formula weight: 333.253 / Formal charge: 0
Others

7o2r

Type: non-polymer / PDB classification: HETAIN / Three letter code: V05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O2R
History
Create componentMar 31, 2021
Initial releaseOct 27, 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 3.385ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c1
OpenEye OEToolkits 2.0.7c1cnc(nc1)c2nnn(n2)Cc3c(cc(cc3F)C(=O)NO)F

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SMILES CANONICAL

CACTVS 3.385ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c1
OpenEye OEToolkits 2.0.7c1cnc(nc1)c2nnn(n2)Cc3c(cc(cc3F)C(=O)NO)F

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InChI

InChI 1.03InChI=1S/C13H9F2N7O2/c14-9-4-7(13(23)20-24)5-10(15)8(9)6-22-19-12(18-21-22)11-16-2-1-3-17-11/h1-5,24H,6H2,(H,20,23)

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InChIKey

InChI 1.03IAJVLFQKWJCAML-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7o2r:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3985

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