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- ChemComp-C1R: 4-PIPERIDINEBUTYRATE -

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Basic information

EntryDatabase: PDB chemical components / ID: C1R
NameName: 4-piperidinebutyrate / Synonyms: 4-PIPERIDIN-4-YLBUTANAL

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Chemical information

Composition
Formula: C9H17NO / Number of atoms: 28 / Formula weight: 155.237 / Formal charge: 0
Others

2fww

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C1R / Model coordinates PDB-ID: 2FWW
History
Create componentFeb 6, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / ZINC / 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=CCCCC1CCNCC1
CACTVS 3.341O=CCCCC1CCNCC1
OpenEye OEToolkits 1.5.0C1CNCCC1CCCC=O

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SMILES CANONICAL

CACTVS 3.341O=CCCCC1CCNCC1
OpenEye OEToolkits 1.5.0C1CNCCC1CCCC=O

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InChI

InChI 1.03InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2

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InChIKey

InChI 1.03HADYAKDSDIXWOF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-piperidin-4-ylbutanal
OpenEye OEToolkits 1.5.04-piperidin-4-ylbutanal

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PDB entries

Showing all 2 items

PDB-2fww:
human beta-tryptase II complexed with 4-piperidinebutyrate to make acylenzyme

PDB-2fx4:
Bovine trypsin bound by 4-piperidinebutyrate to make acylenzyme complex

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