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SummaryGeometryRelated PDB entries

8GR

Summary
Name:(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
Formula:C23 H23 N3 O3
Formal charge:0
Formula weight:389.447 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{Z})-2-(1~{H}-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H23N3O3/c1-28-20-7-6-17-22(27)21(12-15-13-25-19-5-3-2-4-16(15)19)29-23(17)18(20)14-26-10-8-24-9-11-26/h2-7,12-13,24-25H,8-11,14H2,1H3/b21-12-
InChIKeyInChI1.03ZSHOEUJOJHPBFX-MTJSOVHGSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3)=C\c4c[nH]c5ccccc45
SMILESCACTVS3.385COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5ccccc45
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4cccc5)/C2=O
SMILESOpenEye OEToolkits2.0.6COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4cccc5)C2=O

226707

PDB entries from 2024-10-30

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