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SummaryGeometryRelated PDB entries

D4S

Summary
Name:(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Formula:C21 H16 Cl N O3 S2
Formal charge:0
Formula weight:429.94 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
OpenEye OEToolkits2.0.6(2~{R})-2-(3-aminophenyl)-5-(2-chlorophenyl)sulfanyl-4-oxidanyl-2-thiophen-3-yl-3~{H}-pyran-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc3)=O)c(c4)Cl
InChIInChI1.03InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(24)11-21(26-20(19)25,14-8-9-27-12-14)13-4-3-5-15(23)10-13/h1-10,12,24H,11,23H2/t21-/m1/s1
InChIKeyInChI1.03UHNGEDKMVUGEAD-OAQYLSRUSA-N
SMILES_CANONICALCACTVS3.385Nc1cccc(c1)[C@]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4
SMILESCACTVS3.385Nc1cccc(c1)[C]2(CC(=C(Sc3ccccc3Cl)C(=O)O2)O)c4cscc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c3)N)c4ccsc4)O)Cl
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)N)c4ccsc4)O)Cl

221371

PDB entries from 2024-06-19

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