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- ChemComp-7K9: N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7K9
NameName: N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)

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Chemical information

Composition
Formula: C38H42N4O12 / Number of atoms: 96 / Formula weight: 746.76 / Formal charge: 0
Others

5khp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7K9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KHP
History
Create componentNov 4, 2016
Initial releaseApr 26, 2017
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(N(C(c1cccc(c1O)O)=O)CCCCN(C(c2cccc(c2O)O)=O)CCCNC(c3cccc(c3O)O)=O)CCNC(c4cccc(O)c4O)=O
CACTVS 3.385Oc1cccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc(O)c3O)C(=O)c4cccc(O)c4O)c1O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(c2O)O)C(=O)c3cccc(c3O)O)C(=O)c4cccc(c4O)O

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc(O)c3O)C(=O)c4cccc(O)c4O)c1O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(c2O)O)C(=O)c3cccc(c3O)O)C(=O)c4cccc(c4O)O

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InChI

InChI 1.03InChI=1S/C38H42N4O12/c43-27-13-3-9-23(31(27)47)35(51)39-17-7-21-41(37(53)25-11-5-15-29(45)33(25)49)19-1-2-20-42(38(54)26-12-6-16-30(46)34(26)50)22-8-18-40-36(52)24-10-4-14-28(44)32(24)48/h3-6,9-16,43-50H,1-2,7-8,17-22H2,(H,39,51)(H,40,52)

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InChIKey

InChI 1.03WNIXXCINEMCWIS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
OpenEye OEToolkits 2.0.6~{N}-[3-[[2,3-bis(oxidanyl)phenyl]carbonyl-[4-[[2,3-bis(oxidanyl)phenyl]carbonyl-[3-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propyl]amino]butyl]amino]propyl]-2,3-bis(oxidanyl)benzamide

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PDB entries

Showing all 2 items

PDB-5khp:
Tightening the Recognition of Tetravalent Zr and Th Complexes by the Siderophore-Binding Mammalian Protein Siderocalin for Theranostic Applications

PDB-5kid:
Tightening the Recognition of Tetravalent Zr and Th Complexes by the Siderophore-Binding Mammalian Protein Siderocalin for Theranostic Applications

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