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- ChemComp-S7V: [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: S7V
NameName: [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol

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Chemical information

Composition
Formula: C12H17NO2 / Number of atoms: 32 / Formula weight: 207.269 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: S7V / Ideal coordinates details: Corina
History
Create componentMar 5, 2020
Initial releaseApr 15, 2020
Other modificationOct 9, 2020
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 12.01c1(ccccc1)CN2CCOC(CO)C2
CACTVS 3.385OC[CH]1CN(CCO1)Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCOC(C2)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1CN(CCO1)Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCO[C@H](C2)CO

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InChI

InChI 1.03InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1

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InChIKey

InChI 1.03WQNIKIMRIXHNFF-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R)-4-benzylmorpholin-2-yl]methanol
OpenEye OEToolkits 2.0.7[(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol

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PDB entries

Showing all 2 items

PDB-5r8g:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1259086950 in complex with INTERLEUKIN-1 BETA

PDB-5rgs:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1259086950 (Mpro-x1163)

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