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- ChemComp-QED: N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]dieth... -

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Basic information

EntryDatabase: PDB chemical components / ID: QED
NameName: N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydropyridine-2
Synonyms: tren mono-2,3-catecholamido bis-N-hydroxypyridin-2-one-6-amide

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Chemical information

Composition
Formula: C25H28N6O9 / Number of atoms: 68 / Formula weight: 556.525 / Formal charge: 0
Others

3heg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HEG
History
Create componentJun 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 11.02O=C3C=CC=C(C(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)C2=CC=CC(=O)N2O)N3O
CACTVS 3.352ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)c3cccc(O)c3O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)C3=CC=CC(=O)N3O

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SMILES CANONICAL

CACTVS 3.352ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)c3cccc(O)c3O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)C3=CC=CC(=O)N3O

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InChI

InChI 1.03InChI=1S/C25H28N6O9/c32-19-7-1-4-16(22(19)35)23(36)26-10-13-29(14-11-27-24(37)17-5-2-8-20(33)30(17)39)15-12-28-25(38)18-6-3-9-21(34)31(18)40/h1-9,32,35,39-40H,10-15H2,(H,26,36)(H,27,37)(H,28,38)

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InChIKey

InChI 1.03UPWYYPIMZVCQNS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide)
OpenEye OEToolkits 1.6.1N-[2-[2-[(2,3-dihydroxyphenyl)carbonylamino]ethyl-[2-[(1-hydroxy-6-oxo-pyridin-2-yl)carbonylamino]ethyl]amino]ethyl]-1-hydroxy-6-oxo-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3hwg:
Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-TrenCam-hopo2

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