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- ChemComp-AQX: N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQX
NameName: N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide

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Chemical information

Composition
Formula: C19H13BrFN5O2S / Number of atoms: 42 / Formula weight: 474.306 / Formal charge: 0
Others

7sql

Type: non-polymer / PDB classification: HETAIN / Three letter code: AQX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SQL
History
Create componentNov 9, 2021
Initial releaseOct 12, 2022
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

ACDLabs 12.01Brc1ccc(cc1)NC(=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1
CACTVS 3.385Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F)C(=O)N2)Br

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F)C(=O)N2)Br

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InChI

InChI 1.03InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)

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InChIKey

InChI 1.03VCFXXKDAPCCCGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
OpenEye OEToolkits 2.0.7~{N}-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxidanylidene-5~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]ethanamide

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PDB entries

Showing all 1 items

PDB-7sql:
Crystal structure of human uridine-cytidine kinase 2 complexed with a weak small molecule inhibitor

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