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CBE : Summary
Code
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CBE
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One-letter code
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X
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Molecule name
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2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE
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Synonyms
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5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID
CARBOXIN
CBX
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Systematic names
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Formula
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C12 H13 N O2 S
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Formal charge
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0
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Molecular weight
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235.302 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(C=1SCCOC=1C)Nc2ccccc2 |
SMILES
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CACTVS |
3.341 |
CC1=C(SCCO1)C(=O)Nc2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(SCCO1)C(=O)Nc2ccccc2 |
Canonical SMILES
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CACTVS |
3.341 |
CC1=C(SCCO1)C(=O)Nc2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(SCCO1)C(=O)Nc2ccccc2 |
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IUPAC InChI | InChI=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) |
IUPAC InChI key | GYSSRZJIHXQEHQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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29 (16 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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2005-07-21
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Last modified at
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2020-06-17
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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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