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- ChemComp-T98: 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: T98
NameName: 5-(4,4-dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile
Synonyms: TANAPROGET

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Chemical information

Composition
Formula: C16H15N3OS / Number of atoms: 36 / Formula weight: 297.375 / Formal charge: 0
Others

1zuc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T98 / Model coordinates PDB-ID: 1ZUC
History
Create componentJun 17, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C
CACTVS 3.341Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N
OpenEye OEToolkits 1.5.0CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C

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SMILES CANONICAL

CACTVS 3.341Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N
OpenEye OEToolkits 1.5.0CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C

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InChI

InChI 1.03InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)

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InChIKey

InChI 1.03PYVFWTPEBMRKSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(4,4-dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile
OpenEye OEToolkits 1.5.05-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-1zuc:
Progesterone receptor ligand binding domain in complex with the nonsteroidal agonist tanaproget

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