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- ChemComp-QEQ: 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: QEQ
NameName: 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol
Synonyms: 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol

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Chemical information

Composition
Formula: C13H14N8O2 / Number of atoms: 37 / Formula weight: 314.303 / Formal charge: 0
Others

6zbo

Type: non-polymer / PDB classification: HETAIN / Three letter code: QEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZBO
History
Create componentJun 10, 2020
Initial releaseApr 7, 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 3.385Oc1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4
OpenEye OEToolkits 2.0.7c1cn(nn1)c2cnn(c2O)c3cc(ncn3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385Oc1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4
OpenEye OEToolkits 2.0.7c1cn(nn1)c2cnn(c2O)c3cc(ncn3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,22H,3-6H2

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InChIKey

InChI 1.03NTIRTFLRBFAPSX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zbo:
HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat)

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