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SummaryGeometryRelated PDB entries

WYE

Summary
Name:(2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one
Formula:C22 H22 N4 O4
Formal charge:0
Formula weight:406.434 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.6.1(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.352CN1CCN(CC1)c2ccnc3n(C)cc(\C=C4/Oc5cc(O)cc(O)c5C4=O)c23
SMILESCACTVS3.352CN1CCN(CC1)c2ccnc3n(C)cc(C=C4Oc5cc(O)cc(O)c5C4=O)c23
SMILES_CANONICALOpenEye OEToolkits1.7.0Cn1cc(c2c1nccc2N3CCN(CC3)C)/C=C\4/C(=O)c5c(cc(cc5O4)O)O
SMILESOpenEye OEToolkits1.7.0Cn1cc(c2c1nccc2N3CCN(CC3)C)C=C4C(=O)c5c(cc(cc5O4)O)O
InChIInChI1.03InChI=1S/C22H22N4O4/c1-24-5-7-26(8-6-24)15-3-4-23-22-19(15)13(12-25(22)2)9-18-21(29)20-16(28)10-14(27)11-17(20)30-18/h3-4,9-12,27-28H,5-8H2,1-2H3/b18-9-
InChIKeyInChI1.03RLZIWQDVHJTWEF-NVMNQCDNSA-N

224931

PDB entries from 2024-09-11

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