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- ChemComp-OHF: 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morph... -

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Basic information

EntryDatabase: PDB chemical components / ID: OHF
NameName: 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde

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Chemical information

Composition
Formula: C20H22N2O6 / Number of atoms: 50 / Formula weight: 386.398 / Formal charge: 0
Others

7uvb

Type: non-polymer / PDB classification: HETAIN / Three letter code: OHF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UVB
History
Create componentMay 2, 2022
Initial releaseApr 5, 2023
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

ACDLabs 12.01O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO
CACTVS 3.385OCCc1ncccc1C(=O)N2CCOC[CH]2COc3cccc(O)c3C=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)OCC2COCCN2C(=O)c3cccnc3CCO)C=O)O

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SMILES CANONICAL

CACTVS 3.385OCCc1ncccc1C(=O)N2CCOC[C@H]2COc3cccc(O)c3C=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)OC[C@@H]2COCCN2C(=O)c3cccnc3CCO)C=O)O

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InChI

InChI 1.03InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1

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InChIKey

InChI 1.03NIWBSQAKKNNWBT-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde
OpenEye OEToolkits 2.0.72-[[(3~{S})-4-[2-(2-hydroxyethyl)pyridin-3-yl]carbonylmorpholin-3-yl]methoxy]-6-oxidanyl-benzaldehyde

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PDB entries

Showing all 1 items

PDB-7uvb:
CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT021601

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