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- ChemComp-N71: N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea -

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Basic information

EntryDatabase: PDB chemical components / ID: N71
NameName: N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea

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Chemical information

Composition
Formula: C13H15N3O4S / Number of atoms: 36 / Formula weight: 309.341 / Formal charge: 0
Others

5qql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N71 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QQL
History
Create componentMay 3, 2019
Initial releaseDec 18, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01N(CCS(c1ccccc1)(=O)=O)C(Nc2cc(C)on2)=O
CACTVS 3.385Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1
OpenEye OEToolkits 2.0.6Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1
OpenEye OEToolkits 2.0.6Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C13H15N3O4S/c1-10-9-12(16-20-10)15-13(17)14-7-8-21(18,19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)

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InChIKey

InChI 1.03XVQVTCYUFZRWGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5qql:
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-565-301

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