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- ChemComp-TC2: N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: TC2
NameName: N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide
Synonyms: Tren bis-2,3-catecholamido mono-N-hydroxypyridin-2-one-6-amide

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Chemical information

Composition
Formula: C26H29N5O9 / Number of atoms: 69 / Formula weight: 555.537 / Formal charge: 0
Others

3hwf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HWF
History
Create componentJun 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)c2cccc(O)c2O)N3O
CACTVS 3.352ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)c2cccc(O)c2O)CCNC(=O)c3cccc(O)c3O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NCCN(CCNC(=O)c2cccc(c2O)O)CCNC(=O)C3=CC=CC(=O)N3O

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SMILES CANONICAL

CACTVS 3.352ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)c2cccc(O)c2O)CCNC(=O)c3cccc(O)c3O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NCCN(CCNC(=O)c2cccc(c2O)O)CCNC(=O)C3=CC=CC(=O)N3O

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InChI

InChI 1.03InChI=1S/C26H29N5O9/c32-19-7-1-4-16(22(19)35)24(37)27-10-13-30(14-11-28-25(38)17-5-2-8-20(33)23(17)36)15-12-29-26(39)18-6-3-9-21(34)31(18)40/h1-9,32-33,35-36,40H,10-15H2,(H,27,37)(H,28,38)(H,29,39)

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InChIKey

InChI 1.03SHTLBAYLLAIJDF-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-3hwf:
Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-TrenCam2-hopo

PDB-4zhc:
Siderocalin-mediated recognition and cellular uptake of actinides

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