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- ChemComp-LUW: 4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: LUW
NameName: 4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C21H17N5O3 / Number of atoms: 46 / Formula weight: 387.391 / Formal charge: 0
Others

6st3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ST3
History
Create componentSep 10, 2019
Initial releaseDec 4, 2019
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 3.385Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc(nc3O)n4cccn4

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SMILES CANONICAL

CACTVS 3.385Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc(nc3O)n4cccn4

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InChI

InChI 1.03InChI=1S/C21H17N5O3/c27-19(18-14-23-21(25-20(18)28)26-12-4-11-24-26)22-13-15-7-9-17(10-8-15)29-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,22,27)(H,23,25,28)

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InChIKey

InChI 1.03WBANHLSPTRNPCR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6st3:
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with 4-hydroxy-N-(4-phenoxybenzyl)-2-(1H-pyrazol-1-yl)pyrimidine-5-carboxamide

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