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- ChemComp-LNQ: 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO}-CYCLOBUT-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LNQ
NameName: 3-amino-4-{3-[2-(2-propoxy-ethoxy)-ethoxy]-propylamino}-cyclobut-3-ene-1,2-dione

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Chemical information

Composition
Formula: C14H24N2O5 / Number of atoms: 45 / Formula weight: 300.351 / Formal charge: 0
Others

1llr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LNQ / Model coordinates PDB-ID: 1LLR
History
Create componentMay 9, 2002
Modify descriptorJun 4, 2011
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 10.04O=C1C(N)=C(NCCCOCCOCCOCCC)C1=O
CACTVS 3.341CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O
OpenEye OEToolkits 1.5.0CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N

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SMILES CANONICAL

CACTVS 3.341CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O
OpenEye OEToolkits 1.5.0CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N

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InChI

InChI 1.03InChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3

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InChIKey

InChI 1.03ZUVPNXOKAPTNLU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-amino-4-({3-[2-(2-propoxyethoxy)ethoxy]propyl}amino)cyclobut-3-ene-1,2-dione
OpenEye OEToolkits 1.5.03-amino-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]cyclobut-3-ene-1,2-dione

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PDB entries

Showing all 1 items

PDB-1llr:
CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0012

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