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- ChemComp-REG: 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea -

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Basic information

EntryDatabase: PDB chemical components / ID: REG
NameName: 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea

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Chemical information

Composition
Formula: C11H20N2O2 / Number of atoms: 35 / Formula weight: 212.289 / Formal charge: 0
Others

5r0l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: REG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R0L
History
Create componentFeb 10, 2020
Other modificationMar 13, 2020
Initial releaseJun 3, 2020
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

CACTVS 3.385O=C(NC[CH]1CCCO1)NC2CCCC2
OpenEye OEToolkits 2.0.6C1CCC(C1)NC(=O)NCC2CCCO2

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SMILES CANONICAL

CACTVS 3.385O=C(NC[C@@H]1CCCO1)NC2CCCC2
OpenEye OEToolkits 2.0.6C1CCC(C1)NC(=O)NC[C@@H]2CCCO2

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InChI

InChI 1.03InChI=1S/C11H20N2O2/c14-11(13-9-4-1-2-5-9)12-8-10-6-3-7-15-10/h9-10H,1-8H2,(H2,12,13,14)/t10-/m0/s1

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InChIKey

InChI 1.03GZCFMEFTVSKHDE-JTQLQIEISA-N

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PDB entries

Showing all 4 items

PDB-5r2d:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H11, DMSO-free

PDB-5rcg:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H11a

PDB-8cg0:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H11

PDB-8oho:
PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H11

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