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- ChemComp-NT3: Nitroprusside ion -

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Basic information

EntryDatabase: PDB chemical components / ID: NT3
NameName: Nitroprusside ion

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Chemical information

Composition
Formula: C5HFeN6O / Number of atoms: 14 / Formula weight: 216.946 / Formal charge: -2
Others

8ax0

Type: non-polymer / PDB classification: HETAI / Three letter code: NT3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AX0
History
Create componentSep 5, 2022
Initial releaseMar 1, 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

CACTVS 3.385[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[OH+]
OpenEye OEToolkits 3.1.0.0[C-](#N)[Fe+2]([C-]#N)([C-]#N)([C-]#N)([C-]#N)[N]#[OH+]

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SMILES CANONICAL

CACTVS 3.385[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[OH+]
OpenEye OEToolkits 3.1.0.0[C-](#N)[Fe+2]([C-]#N)([C-]#N)([C-]#N)([C-]#N)[N]#[OH+]

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InChI

InChI 1.06InChI=1S/5CN.Fe.HNO/c5*1-2;;1-2/h;;;;;;2H/q5*-1;+2;/p+1

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InChIKey

InChI 1.06FXHPAMQNLMZRAK-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-8ax0:
Crystal structure of Trametes versicolor glutathione transferase Omega 3S in complex with sodium nitroprusside

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