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SummaryGeometryRelated PDB entries

H2E

Summary
Name:2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one
Formula:C29 H32 N2 O5 S
Formal charge:0
Formula weight:520.64 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C29H32N2O5S/c1-20(19-30-7-11-33-12-8-30)35-24-5-6-27-22(16-24)15-21-3-2-4-25(29(21)37-27)26-17-23(32)18-28(36-26)31-9-13-34-14-10-31/h2-6,16-18,20H,7-15,19H2,1H3/t20-/m1/s1
InChIKeyInChI1.03HRZBUHAVTBTHTM-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385C[C@H](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6
SMILESCACTVS3.385C[CH](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@H](CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6
SMILESOpenEye OEToolkits2.0.6CC(CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6

219140

PDB entries from 2024-05-01

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