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YHM

Summary
Name:(S)-Tioconazole
Synonyms:1-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Formula:C16 H13 Cl3 N2 O S
Formal charge:0
Formula weight:387.711 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[(2S)-2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
OpenEye OEToolkits2.0.71-[(2~{S})-2-[(2-chloranylthiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI1.03InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m1/s1
InChIKeyInChI1.03QXHHHPZILQDDPS-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc([C@@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
SMILESCACTVS3.385Clc1ccc([CH](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1Cl)Cl)[C@@H](Cn2ccnc2)OCc3ccsc3Cl
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc3Cl

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PDB entries from 2024-07-10

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