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- ChemComp-JGG: N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JGG
NameName: N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide

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Chemical information

Composition
Formula: C13H15N3O2 / Number of atoms: 33 / Formula weight: 245.277 / Formal charge: 0
Others

5qds

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JGG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QDS
History
Create componentSep 10, 2018
Initial releaseOct 10, 2018
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 12.01C2CN(C(NCc1ccc(C#N)cc1)=O)CCO2
CACTVS 3.385O=C(NCc1ccc(cc1)C#N)N2CCOCC2
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC(=O)N2CCOCC2)C#N

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1ccc(cc1)C#N)N2CCOCC2
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC(=O)N2CCOCC2)C#N

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InChI

InChI 1.03InChI=1S/C13H15N3O2/c14-9-11-1-3-12(4-2-11)10-15-13(17)16-5-7-18-8-6-16/h1-4H,5-8,10H2,(H,15,17)

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InChIKey

InChI 1.03ZXWAHHRBFVCEAR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[(4-cyanophenyl)methyl]morpholine-4-carboxamide

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PDB entries

Showing all 6 items

PDB-5qds:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000108a

PDB-5r5y:
PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z509756472

PDB-5rfe:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z509756472

PDB-5s2j:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z509756472

PDB-6so2:
Fragment N13460a in complex with MAP kinase p38-alpha

PDB-7frm:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z509756472

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