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- ChemComp-6C9: N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 6C9
NameName: N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide

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Chemical information

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

5ip6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6C9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IP6
History
Create componentMar 9, 2016
Other modificationMar 10, 2016
Other modificationMay 6, 2016
Initial releaseMar 29, 2017
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

ACDLabs 12.01O=C(N1CCCC1)NCC2CCOC2
CACTVS 3.385O=C(NC[CH]1CCOC1)N2CCCC2
OpenEye OEToolkits 2.0.4C1CCN(C1)C(=O)NCC2CCOC2

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SMILES CANONICAL

CACTVS 3.385O=C(NC[C@@H]1CCOC1)N2CCCC2
OpenEye OEToolkits 2.0.4C1CCN(C1)C(=O)NC[C@@H]2CCOC2

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InChI

InChI 1.03InChI=1S/C10H18N2O2/c13-10(12-4-1-2-5-12)11-7-9-3-6-14-8-9/h9H,1-8H2,(H,11,13)/t9-/m0/s1

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InChIKey

InChI 1.03MDOWUCLFMQLBNB-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide
OpenEye OEToolkits 2.0.4~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5ip6:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-((tetrahydrofuran-3-yl)methyl)pyrrolidine-1-carboxamide at 1.93A resolution

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