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2PW : Summary
Code
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2PW
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One-letter code
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X
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Molecule name
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(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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Systematic names
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Formula
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C14 H15 N O2 S2
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Formal charge
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0
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Molecular weight
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293.404 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S |
Canonical SMILES
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CACTVS |
3.385 |
CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC[C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S |
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IUPAC InChI | InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1 |
IUPAC InChI key | REONZIRLQDMCHL-YXYQAXARSA-N |
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wwPDB Information |
Atom count
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34 (19 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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2013-12-24
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Last modified at
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2020-02-12
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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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