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- ChemComp-CBE: 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: CBE
NameName: 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
Synonyms: 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBOXIN; CBX

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Chemical information

Composition
Formula: C12H13NO2S / Number of atoms: 29 / Formula weight: 235.302 / Formal charge: 0
Others

2ad0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CBE / Ideal coordinates details: not provided / Model coordinates PDB-ID: 2AD0
History
Create componentJul 21, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / 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 10.04O=C(C=1SCCOC=1C)Nc2ccccc2
CACTVS 3.341CC1=C(SCCO1)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0CC1=C(SCCO1)C(=O)Nc2ccccc2

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SMILES CANONICAL

CACTVS 3.341CC1=C(SCCO1)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0CC1=C(SCCO1)C(=O)Nc2ccccc2

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InChI

InChI 1.03InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

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InChIKey

InChI 1.03GYSSRZJIHXQEHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
OpenEye OEToolkits 1.5.02-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

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PDB entries

Showing all 7 items

2fbw

2wdq

2wp9

2wqy

2ws3

2wu2

2wu5

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