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- ChemComp-AF9: 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: AF9
NameName: 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide
Synonyms: AF-219

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Chemical information

Composition
Formula: C14H19N5O4S / Number of atoms: 43 / Formula weight: 353.397 / Formal charge: 0
Others

5yve

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AF9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YVE
History
Create componentDec 5, 2017
Initial releaseApr 4, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1Oc2cnc(nc2N)N)S(=O)(=O)N)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1Oc2cnc(nc2N)N)S(=O)(=O)N)OC

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InChI

InChI 1.03InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)

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InChIKey

InChI 1.03HLWURFKMDLAKOD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5yve:
Crystal structure of human P2X3 receptor in complex with the AF-219 negative allosteric modulator

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