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SummaryGeometryRelated PDB entries

UF8

Summary
Name:2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one
Synonyms:2-morpholino-6-(thianthren-1-yl)-4H-pyran-4-one
Formula:C21 H17 N O3 S2
Formal charge:0
Formula weight:395.495 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
InChIKeyInChI1.03XRKYMMUGXMWDAO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C1C=C(OC(=C1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5
SMILESCACTVS3.385O=C1C=C(OC(=C1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)Sc3cccc(c3S2)C4=CC(=O)C=C(O4)N5CCOCC5
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)Sc3cccc(c3S2)C4=CC(=O)C=C(O4)N5CCOCC5

221051

PDB entries from 2024-06-12

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