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(Q82003445)
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English
S-[(1R,2R)-1-(2-chlorophenyl)-2-(4-fluorophenyl)-1,3-dihydroxy-3-(1H-1,2,4-triazol-1-yl)propan-2-yl]-L-cysteine
group of stereoisomers with the chemical formula C₂₀H₂₀ClFN₄O₄S
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
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mass
466.0877820199999
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₀H₂₀ClFN₄O₄S
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
NC(CSC(c1ccc(F)cc1)(C(O)c1ccccc1Cl)C(O)n1cncn1)C(=O)O
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
N[C@@H](CS[C@@](c1ccc(F)cc1)(C(O)n1cncn1)[C@H](O)c1ccccc1Cl)C(=O)O
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C20H20ClFN4O4S/c21-15-4-2-1-3-14(15)17(27)20(31-9-16(23)18(28)29,12-5-7-13(22)8-6-12)19(30)26-11-24-10-25-26/h1-8,10-11,16-17,19,27,30H,9,23H2,(H,28,29)/t16-,17+,19?,20+/m0/s1
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InChIKey
FFDPUOKMKYPWSA-UQHKUSSPSA-N
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PubChem CID
134729258
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
166921642
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-Eawag_Additional_Specs-ET220401
0 references
DSSTox substance ID
DTXSID60891633
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DSSTOX compound identifier
DTXCID201030725
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