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- ChemComp-KTY: desferrioxamine B -

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Basic information

EntryDatabase: PDB chemical components / ID: KTY
NameName: desferrioxamine B
Synonyms: N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydr

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Chemical information

Composition
Formula: C25H48N6O8 / Number of atoms: 87 / Formula weight: 560.684 / Formal charge: 0
Others

6nmh
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KTY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NMH
History
Create componentJan 14, 2019
Modify synonymsJun 5, 2020
Initial releaseDec 7, 2022
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 12.01C(CCCNC(CCC(N(CCCCCNC(CCC(=O)N(O)CCCCCN)=O)O)=O)=O)CN(O)C(C)=O
CACTVS 3.385CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
OpenEye OEToolkits 2.0.6CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
OpenEye OEToolkits 2.0.6CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O

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InChI

InChI 1.03InChI=1S/C25H48N6O8/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/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)

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InChIKey

InChI 1.03UBQYURCVBFRUQT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydroxybutanediamide
OpenEye OEToolkits 2.0.6~{N}'-(5-azanylpentyl)-~{N}-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]-~{N}'-oxidanyl-butanediamide

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PDB entries

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PDB-7w8f:
Crystal structure of siderophore binding protein VatD from Vibrio vulnificus M2799 complexed with Desferal

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