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SummaryGeometryRelated PDB entries

QH1

Summary
Name:N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
Formula:C28 H31 F2 N7 O3 S
Formal charge:0
Formula weight:583.653 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
OpenEye OEToolkits2.0.7~{N}-[3-[5-[(1-ethanoylpiperidin-4-yl)-methyl-amino]-3-pyrimidin-5-yl-pyrrolo[3,2-b]pyridin-1-yl]-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C)N1CCC(CC1)N(C)c1ccc2n(cc(c3cncnc3)c2n1)c1c(F)ccc(NS(=O)(=O)CCC)c1F
InChIInChI1.03InChI=1S/C28H31F2N7O3S/c1-4-13-41(39,40)34-23-6-5-22(29)28(26(23)30)37-16-21(19-14-31-17-32-15-19)27-24(37)7-8-25(33-27)35(3)20-9-11-36(12-10-20)18(2)38/h5-8,14-17,20,34H,4,9-13H2,1-3H3
InChIKeyInChI1.03VAUBUHYXHFOSFJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC5)C(C)=O)c1F
SMILESCACTVS3.385CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC5)C(C)=O)c1F
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)C(=O)C)c5cncnc5)F
SMILESOpenEye OEToolkits2.0.7CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)C(=O)C)c5cncnc5)F

222415

数据于2024-07-10公开中

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