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- ChemComp-GEB: 3-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal -

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Basic information

EntryDatabase: PDB chemical components / ID: GEB
NameName: 3-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal

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Chemical information

Composition
Formula: C10H18N2O2 / Number of atoms: 32 / Formula weight: 198.262 / Formal charge: 0
Others

6hle

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GEB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HLE
History
Create componentSep 13, 2018
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385O=CCCN1CCN(CCC=O)CC1
OpenEye OEToolkits 2.0.6C1CN(CCN1CCC=O)CCC=O

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SMILES CANONICAL

CACTVS 3.385O=CCCN1CCN(CCC=O)CC1
OpenEye OEToolkits 2.0.6C1CN(CCN1CCC=O)CCC=O

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InChI

InChI 1.03InChI=1S/C10H18N2O2/c13-9-1-3-11-5-7-12(8-6-11)4-2-10-14/h9-10H,1-8H2

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InChIKey

InChI 1.03YNICZMOQZCCMFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[4-(3-oxidanylidenepropyl)piperazin-1-yl]propanal

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PDB entries

Showing all 1 items

PDB-6hle:
X-ray structure of furin in complex with the P6-P2-cyclized peptide H-Lys-Arg-Arg-Tle-Lys-4-Amba

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