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- ChemComp-RA7: [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RA7
NameName: [2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol

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Chemical information

Composition
Formula: C8H12N2O2S / Number of atoms: 25 / Formula weight: 200.258 / Formal charge: 0
Others

5rc2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RA7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RC2
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 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

ACDLabs 12.01C1CN(CCO1)c2sc(CO)cn2
CACTVS 3.385OCc1sc(nc1)N2CCOCC2
OpenEye OEToolkits 2.0.6c1c(sc(n1)N2CCOCC2)CO

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SMILES CANONICAL

CACTVS 3.385OCc1sc(nc1)N2CCOCC2
OpenEye OEToolkits 2.0.6c1c(sc(n1)N2CCOCC2)CO

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InChI

InChI 1.03InChI=1S/C8H12N2O2S/c11-6-7-5-9-8(13-7)10-1-3-12-4-2-10/h5,11H,1-4,6H2

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InChIKey

InChI 1.03VRNQHSDSVNEOKR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methanol
OpenEye OEToolkits 2.0.6(2-morpholin-4-yl-1,3-thiazol-5-yl)methanol

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PDB entries

Showing all 3 items

PDB-5r22:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry E11, DMSO-free

PDB-5rbt:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library C11b

PDB-7i1c:
PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment E11 from the F2X-Entry Screen in orthorhombic space group

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