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- ChemComp-QEE: ~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: QEE
NameName: ~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate
Synonyms: tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate

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Chemical information

Composition
Formula: C15H16N6O3 / Number of atoms: 40 / Formula weight: 328.326 / Formal charge: 0
Others

6zbn

Type: non-polymer / PDB classification: HETAIN / Three letter code: QEE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZBN
History
Create componentJun 10, 2020
Initial releaseApr 7, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)c1ccc(nc1)n2c(c(cn2)n3ccnn3)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)c1ccc(nc1)n2c(c(cn2)n3ccnn3)O

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InChI

InChI 1.03InChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,22H,1-3H3

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InChIKey

InChI 1.03XGMXSZUIWLEBQB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zbn:
HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in complex with tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate (IOX4)

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