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- ChemComp-VZN: {6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate -

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Basic information

EntryDatabase: PDB chemical components / ID: VZN
NameName: {6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate

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Chemical information

Composition
Formula: C14H14N2O5 / Number of atoms: 35 / Formula weight: 290.271 / Formal charge: 0
Others

8egi

Type: non-polymer / PDB classification: HETAIN / Three letter code: VZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EGI
History
Create componentSep 24, 2022
Initial releaseNov 16, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C
CACTVS 3.385Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2
OpenEye OEToolkits 2.0.7Cc1c(cccc1OCc2cccc(n2)CO[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.385Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2
OpenEye OEToolkits 2.0.7Cc1c(cccc1OCc2cccc(n2)CO[N+](=O)[O-])O

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InChI

InChI 1.06InChI=1S/C14H14N2O5/c1-10-13(17)6-3-7-14(10)20-8-11-4-2-5-12(15-11)9-21-16(18)19/h2-7,17H,8-9H2,1H3

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InChIKey

InChI 1.06HATXSLFGYGTJIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
OpenEye OEToolkits 2.0.7[6-[(2-methyl-3-oxidanyl-phenoxy)methyl]pyridin-2-yl]methyl nitrate

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PDB entries

Showing all 1 items

PDB-8egi:
X-ray structure of carbonmonoxy hemoglobin in complex with VZHE039-NO

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