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SummaryGeometryRelated PDB entries

8GX

Summary
Name:(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
Formula:C22 H22 N4 O3
Formal charge:0
Formula weight:390.435 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{Z})-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1~{H}-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H22N4O3/c1-28-19-3-2-16-21(27)20(10-14-11-25-18-12-24-5-4-15(14)18)29-22(16)17(19)13-26-8-6-23-7-9-26/h2-5,10-12,23,25H,6-9,13H2,1H3/b20-10-
InChIKeyInChI1.03GZVLKFFYCJUAPT-JMIUGGIZSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3)=C\c4c[nH]c5cnccc45
SMILESCACTVS3.385COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cnccc45
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4ccnc5)/C2=O
SMILESOpenEye OEToolkits2.0.6COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4ccnc5)C2=O

224004

PDB entries from 2024-08-21

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