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- ChemComp-RDV: 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: RDV
NameName: 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one

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Chemical information

Composition
Formula: C12H22N2O / Number of atoms: 37 / Formula weight: 210.316 / Formal charge: 0
Others

5rcc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RDV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RCC
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01C2C(CCC(=O)N1CCNCC1)CCC2
CACTVS 3.385O=C(CCC1CCCC1)N2CCNCC2
OpenEye OEToolkits 2.0.6C1CCC(C1)CCC(=O)N2CCNCC2

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SMILES CANONICAL

CACTVS 3.385O=C(CCC1CCCC1)N2CCNCC2
OpenEye OEToolkits 2.0.6C1CCC(C1)CCC(=O)N2CCNCC2

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InChI

InChI 1.03InChI=1S/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2

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InChIKey

InChI 1.03PUCYMVZANVWWKV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-cyclopentyl-1-(piperazin-1-yl)propan-1-one
OpenEye OEToolkits 2.0.63-cyclopentyl-1-piperazin-1-yl-propan-1-one

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PDB entries

Showing all 3 items

PDB-5r2a:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H02, DMSO-free

PDB-5rcc:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H02b

PDB-8cfu:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H02

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