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- ChemComp-0UE: Ferrioxamine B -

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Basic information

EntryDatabase: PDB chemical components / ID: 0UE
NameName: Ferrioxamine B

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Chemical information

Composition
Formula: C25H45FeN6O8 / Number of atoms: 85 / Formula weight: 613.505 / Formal charge: 0
Others

4fil

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0UE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FIL
History
Create componentJun 15, 2012
Other modificationJun 22, 2012
Initial releaseJun 12, 2013
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 12.01O=C2NCCCCCN5O[Fe]314(ON(C(=O1)CC2)CCCCCNC(=O)CCC(=O3)N(O4)CCCCCN)O=C5C
CACTVS 3.370CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N](O2)C(=O|3)CCC(=O)NCCCCC[N]1O4)N(CCCCCN)O5
OpenEye OEToolkits 1.7.6CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN

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SMILES CANONICAL

CACTVS 3.370CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N@@](O2)C(=O|3)CCC(=O)NCCCCC[N@]1O4)N(CCCCCN)O5
OpenEye OEToolkits 1.7.6CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN

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InChI

InChI 1.03InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3

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InChIKey

InChI 1.03SRMBQCVUAVULDJ-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-4fil:
Structure of FhuD2 from Staphylococcus Aureus with Bound Ferrioxamine B

PDB-6i96:
Structure of the ferrioxamine B transporter FoxA from Pseudomonas aeruginosa in complex with ferrioxamine B

PDB-6i97:
Structure of the ferrioxamine B transporter FoxA from Pseudomonas aeruginosa in complex with ferrioxamine B and a C-terminal TonB fragment

PDB-8xf8:
High-resolution structure of the siderophore periplasmic binding protein FtsB from Streptococcus pyogenes with ferrioxamine B

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