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- ChemComp-PFA: [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL -

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Basic information

EntryDatabase: PDB chemical components / ID: PFA
NameName: [4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-6-azauracil
Synonyms: 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE

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Chemical information

Composition
Formula: C20H21N3O4 / Number of atoms: 48 / Formula weight: 367.398 / Formal charge: 0
Others

1n46

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PFA / Model coordinates PDB-ID: 1N46
History
Create componentNov 18, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / 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

ACDLabs 10.04O=C3C=NN(c2cc(c(Oc1cc(c(O)cc1)C(C)C)c(c2)C)C)C(=O)N3
CACTVS 3.341CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3

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SMILES CANONICAL

CACTVS 3.341CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3

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InChI

InChI 1.03InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)

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InChIKey

InChI 1.03RXQAVKWRCZYGMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{4-[4-hydroxy-3-(1-methylethyl)phenoxy]-3,5-dimethylphenyl}-1,2,4-triazine-3,5(2H,4H)-dione
OpenEye OEToolkits 1.5.02-[4-(4-hydroxy-3-propan-2-yl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione

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PDB entries

Showing all 1 items

PDB-1n46:
CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC

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