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- ChemComp-95B: Azotochelin -

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Basic information

EntryDatabase: PDB chemical components / ID: 95B
NameName: Azotochelin

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Chemical information

Composition
Formula: C20H22N2O8 / Number of atoms: 52 / Formula weight: 418.397 / Formal charge: 0
Others

5nr2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 95B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NR2
History
Create componentApr 21, 2017
Initial releaseMay 16, 2018
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / NMRShiftDB / Nikkaji / 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

CACTVS 3.385OC(=O)[CH](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)O)NC(=O)c2cccc(c2O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O

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InChI

InChI 1.03InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1

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InChIKey

InChI 1.03KQPFLOCEYZIIRD-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoic acid

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PDB entries

Showing all 5 items

PDB-5nr2:
Crystal structure of the ferric enterobactin receptor (PfeA) from Pseudomonas aeruginosa in complex with azotochelin

PDB-5oah:
THE PERIPLASMIC BINDING PROTEIN CEUE OF CAMPYLOBACTER JEJUNI BINDS THE IRON(III) COMPLEX OF Azotochelin

PDB-5od5:
Periplasmic binding protein CeuE complexed with a synthetic catalyst

PDB-8bax:
X-ray structure of the CeuE Homologue from Geobacillus stearothermophilus - azotochelin complex.

PDB-8bf6:
X-ray structure of the CeuE Homologue from Parageobacillus thermoglucosidasius - azotochelin complex

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