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SummaryGeometryRelated PDB entries

4UI

Summary
Name:5-[[(2R)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
Formula:C22 H17 F N2 O2 S2
Formal charge:0
Formula weight:424.511 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.75-[[(2~{R})-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H17FN2O2S2/c23-14-6-8-17-16(10-14)21-18(11-20(29-21)13-4-2-1-3-5-13)25(17)12-15-7-9-19(28-15)22(26)24-27/h1-10,20,27H,11-12H2,(H,24,26)/t20-/m1/s1
InChIKeyInChI1.03IGIBSWIQIIJZKL-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385ONC(=O)c1sc(Cn2c3C[C@@H](Sc3c4cc(F)ccc24)c5ccccc5)cc1
SMILESCACTVS3.385ONC(=O)c1sc(Cn2c3C[CH](Sc3c4cc(F)ccc24)c5ccccc5)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)[C@H]2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(=O)NO)F)S2
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2Cc3c(c4cc(ccc4n3Cc5ccc(s5)C(=O)NO)F)S2

221051

PDB entries from 2024-06-12

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