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- ChemComp-9YK: 2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino... -

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Basic information

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

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Chemical information

Composition
Formula: C21H26N2O6S / Number of atoms: 56 / Formula weight: 434.506 / Formal charge: 0
Others

5on1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9YK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ON1
History
Create componentAug 2, 2017
Initial releaseDec 13, 2017
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 3.385CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc(O)c2O)CC(O)=O
OpenEye OEToolkits 2.0.6CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc(O)c2O)CC(O)=O
OpenEye OEToolkits 2.0.6CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C21H26N2O6S/c1-30-18-8-3-2-5-15(18)11-22(13-19(25)26)9-10-23(14-20(27)28)12-16-6-4-7-17(24)21(16)29/h2-8,24,29H,9-14H2,1H3,(H,25,26)(H,27,28)

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InChIKey

InChI 1.03CCWNBVUPGJNFLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-5on1:
Crystal structure of NikA in complex with hydroxylated Fe-L1 (N-(2-hydroxybenzyl)-N'-(2-thiomethylbenzyl)-N,N'-ethylenediamine diacetic acid)

PDB-5on4:
Crystal structure of NikA in complex with Fe-L1 (N-(2-hydroxybenzyl)-N'-(2-thiomethylbenzyl)-N,N'-ethylenediamine diacetic acid)

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