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SummaryGeometryRelated PDB entries

D47

Summary
Name:(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
Formula:C26 H19 Cl F N3 O2 S2
Formal charge:0
Formula weight:524.029 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
OpenEye OEToolkits2.0.6(3~{S},6~{S})-3-(2-chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)amino]pyridin-2-yl]-6-thiophen-3-yl-piperidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(c(cccc1)SC2C(NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5)=O)Cl
InChIInChI1.03InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1
InChIKeyInChI1.03QQAHTOHBFSHZCZ-AHWVRZQESA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(Nc2cccc(n2)[C@]3(CC(=O)[C@H](Sc4ccccc4Cl)C(=O)N3)c5cscc5)cc1
SMILESCACTVS3.385Fc1ccc(Nc2cccc(n2)[C]3(CC(=O)[CH](Sc4ccccc4Cl)C(=O)N3)c5cscc5)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)S[C@H]2C(=O)C[C@](NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)Cl
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)SC2C(=O)CC(NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)Cl

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PDB entries from 2024-07-17

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