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- ChemComp-9YH: 2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9YH
NameName: 2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid

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Chemical information

Composition
Formula: C22H28N2O6S / Number of atoms: 59 / Formula weight: 448.533 / Formal charge: 0
Others

5on0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9YH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ON0
History
Create componentAug 2, 2017
Initial releaseDec 13, 2017
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

CACTVS 3.385COc1cccc(CN(CCN(CC(O)=O)Cc2ccccc2SC)CC(O)=O)c1O
OpenEye OEToolkits 2.0.6COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1cccc(CN(CCN(CC(O)=O)Cc2ccccc2SC)CC(O)=O)c1O
OpenEye OEToolkits 2.0.6COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C22H28N2O6S/c1-30-18-8-5-7-17(22(18)29)13-24(15-21(27)28)11-10-23(14-20(25)26)12-16-6-3-4-9-19(16)31-2/h3-9,29H,10-15H2,1-2H3,(H,25,26)(H,27,28)

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InChIKey

InChI 1.03WFZIZUYYKZMMKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid

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PDB entries

Showing all 4 items

PDB-5on0:
Crystal structure of NikA in complex with Fe-L2 (N-(2-hydroxy-3methoxybenzyl)-N-N'-ethylenediaminediacetic acid)

PDB-5on5:
Crystal structure of NikA in complex with Fe-L2 (Fe-L2 (N-(2-hydroxy-3-methoxybenzyl)-N'-(2-thiomethylbenzyl)- N,N'-ethylenediamine diacetic acid) after dioxygen oxidation

PDB-5on8:
Crystal structure of NikA in complex with reduced Fe-L2 (N-(2-hydroxy-3-methoxybenzyl)-N'-(2-thiomethylbenzyl)- N,N'-ethylenediamine diacetic acid)

PDB-5on9:
Crystal structure of NikA in complex with reduced Fe-L1 (N-(2-hydroxybenzyl)-N'-(2-thiomethylbenzyl)-N,N'-ethylenediamine diacetic acid)

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