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SummaryGeometryRelated PDB entries

5LY

Summary
Name:1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Synonyms:Difenoconazole
Formula:C19 H17 Cl2 N3 O3
Formal charge:0
Formula weight:406.263 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.41-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m1/s1
InChIKeyInChI1.03BQYJATMQXGBDHF-YJYMSZOUSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CO[C@@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
SMILESCACTVS3.385C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
SMILES_CANONICALOpenEye OEToolkits2.0.4C[C@@H]1CO[C@](O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl
SMILESOpenEye OEToolkits2.0.4CC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl

222415

PDB entries from 2024-07-10

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