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

Basic information

• Entry: Database: PDB chemical components / ID: S7V
• Name: Name: [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol

Chemical information

Composition

Formula: C₁₂H₁₇NO₂ / Number of atoms: 32 / Formula weight: 207.269 / Formal charge: 0

• Others: Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S7V / Ideal coordinates details: Corina

History

Create component	Mar 5, 2020
Initial release	Apr 15, 2020
Other modification	Oct 9, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: c1(ccccc1)CN2CCOC(CO)C2
• CACTVS 3.385: OC[CH]1CN(CCO1)Cc2ccccc2
• OpenEye OEToolkits 2.0.7: c1ccc(cc1)CN2CCOC(C2)CO

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: WQNIKIMRIXHNFF-GFCCVEGCSA-N

SYSTEMATIC NAME

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

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)