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SummaryGeometryRelated PDB entries

8GU

Summary
Name:(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]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[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H22N4O3/c1-28-18-5-4-15-21(27)19(11-14-12-25-17-3-2-6-24-20(14)17)29-22(15)16(18)13-26-9-7-23-8-10-26/h2-6,11-12,23,25H,7-10,13H2,1H3/b19-11-
InChIKeyInChI1.03SNFXRDPAATZIPK-ODLFYWEKSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2C(=O)/C(Oc2c1CN3CCNCC3)=C/c4c[nH]c5cccnc45
SMILESCACTVS3.385COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cccnc45
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4nccc5)/C2=O
SMILESOpenEye OEToolkits2.0.6COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4nccc5)C2=O

225946

PDB entries from 2024-10-09

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