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- ChemComp-5JN: 2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5JN
NameName: 2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate

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Chemical information

Composition
Formula: C22H26N2O7 / Number of atoms: 57 / Formula weight: 430.451 / Formal charge: 0
Others

5e29

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5JN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E29
History
Create componentOct 2, 2015
Initial releaseOct 14, 2015
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 12.01Cc1cc(C)cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C(OCCO[N+](=O)[O-])=O)C
CACTVS 3.385Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)OCCO[N+]([O-])=O)cc2)c1
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)OCCO[N+](=O)[O-])C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)OCCO[N+]([O-])=O)cc2)c1
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)OCCO[N+](=O)[O-])C

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InChI

InChI 1.03InChI=1S/C22H26N2O7/c1-15-11-16(2)13-18(12-15)23-20(25)14-17-5-7-19(8-6-17)31-22(3,4)21(26)29-9-10-30-24(27)28/h5-8,11-13H,9-10,14H2,1-4H3,(H,23,25)

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InChIKey

InChI 1.03TVDZEGBJVSYGIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate
OpenEye OEToolkits 1.9.22-nitrooxyethyl 2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl]phenoxy]-2-methyl-propanoate

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PDB entries

Showing all 1 items

PDB-5e29:
Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide

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