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SummaryGeometryRelated PDB entries

96Q

Summary
Name:(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
Formula:C35 H29 F3 N4 O3
Formal charge:0
Formula weight:610.625 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+
InChIKeyInChI1.03MRFOPLWJZULAQD-SWGQDTFXSA-N
SMILES_CANONICALCACTVS3.385Nc1ccc(/C=C/C(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
SMILESCACTVS3.385Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC(=O)/C=C/c5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC(=O)C=Cc5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F

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건을2024-07-10부터공개중

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