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- ChemComp-KUT: KUT [2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]... -

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Basic information

EntryDatabase: PDB chemical components / ID: KUT
NameName: kut [2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]

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Chemical information

Composition
Formula: C35H63N3O12 / Number of atoms: 113 / Formula weight: 717.888 / Formal charge: 0
Others

6s4j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KUT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S4J
History
Create componentJun 28, 2019
Initial releaseJul 15, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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)CCCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CCCCCCCCC(=O)O)CCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CCCCCCCCC(=O)O)CCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C35H63N3O12/c39-21-24-49-26-25-47-23-20-37-33(42)29-50-28-27-48-22-19-36-31(40)18-17-30(35(45)46)38-32(41)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-34(43)44/h21,30H,1-20,22-29H2,(H,36,40)(H,37,42)(H,38,41)(H,43,44)(H,45,46)/t30-/m0/s1

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InChIKey

InChI 1.03AJSAGMJPNUAXMY-PMERELPUSA-N

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PDB entries

Showing all 1 items

PDB-6s4j:
Crystal structure of zinc free A14E, B25H, B29K(N(eps)-[2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]), desB27, desB30 human insulin

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