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- ChemComp-N6D: N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: N6D
NameName: N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea

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Chemical information

Composition
Formula: C13H15N3O3 / Number of atoms: 34 / Formula weight: 261.276 / Formal charge: 0
Others

5qqi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QQI
History
Create componentMay 3, 2019
Initial releaseDec 18, 2019
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 12.01N(C(Nc1cccc(COC)c1)=O)c2cc(C)on2
CACTVS 3.385COCc1cccc(NC(=O)Nc2cc(C)on2)c1
OpenEye OEToolkits 2.0.6Cc1cc(no1)NC(=O)Nc2cccc(c2)COC

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SMILES CANONICAL

CACTVS 3.385COCc1cccc(NC(=O)Nc2cc(C)on2)c1
OpenEye OEToolkits 2.0.6Cc1cc(no1)NC(=O)Nc2cccc(c2)COC

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InChI

InChI 1.03InChI=1S/C13H15N3O3/c1-9-6-12(16-19-9)15-13(17)14-11-5-3-4-10(7-11)8-18-2/h3-7H,8H2,1-2H3,(H2,14,15,16,17)

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InChIKey

InChI 1.03YVOJGWYXMJROLU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea
OpenEye OEToolkits 2.0.61-[3-(methoxymethyl)phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

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PDB entries

Showing all 1 items

PDB-5qqi:
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-178-994

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