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- ChemComp-LD2: 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: LD2
NameName: 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one
Synonyms: 6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenylethanimidoyl]-2H-1,4-benzooxazin-3(4H)-one

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Chemical information

Composition
Formula: C18H15N5O2S / Number of atoms: 41 / Formula weight: 365.409 / Formal charge: 0
Others

3vhv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LD2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VHV
History
Create componentSep 27, 2011
Modify synonymsMar 13, 2021
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 12.01O=C1Nc4c(OC1)ccc(\C(=N\n2cnnc2S)Cc3ccccc3)c4
CACTVS 3.370Sc1nncn1N=C(Cc2ccccc2)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(=Nn2cnnc2S)c3ccc4c(c3)NC(=O)CO4

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SMILES CANONICAL

CACTVS 3.370Sc1nncn1/N=C(Cc2ccccc2)/c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C/C(=N\n2cnnc2S)/c3ccc4c(c3)NC(=O)CO4

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InChI

InChI 1.03InChI=1S/C18H15N5O2S/c24-17-10-25-16-7-6-13(9-15(16)20-17)14(8-12-4-2-1-3-5-12)22-23-11-19-21-18(23)26/h1-7,9,11H,8,10H2,(H,20,24)(H,21,26)/b22-14+

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InChIKey

InChI 1.03VWKIYKOULJUXRZ-HYARGMPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.7.26-[(E)-C-(phenylmethyl)-N-(3-sulfanyl-1,2,4-triazol-4-yl)carbonimidoyl]-4H-1,4-benzoxazin-3-one

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PDB entries

Showing all 1 items

PDB-3vhv:
Mineralocorticoid receptor ligand-binding domain with non-steroidal antagonist

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