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T98 : Summary
Code
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T98
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One-letter code
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X
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Molecule name
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5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE
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Synonyms
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TANAPROGET
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Systematic names
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Formula
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C16 H15 N3 O S
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Formal charge
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0
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Molecular weight
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297.375 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C |
SMILES
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CACTVS |
3.341 |
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C |
Canonical SMILES
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CACTVS |
3.341 |
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C |
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IUPAC InChI | InChI=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) |
IUPAC InChI key | PYVFWTPEBMRKSR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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36 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-06-17
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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