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SummaryGeometryRelated PDB entries

6NB

Summary
Name:N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)
Formula:C52 H48 F4 N6 O10 S2
Formal charge:0
Formula weight:1057.095 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)
OpenEye OEToolkits2.0.4~{N}-[3-[[5-[4-[2-[2-[2-[4-[3-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]carbonyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c76ncc(c1ccc(cc1)OCCOCCOCCOc2ccc(cc2)c3cnc4ncc(c4c3)C(c5c(ccc(NS(CCC)(=O)=O)c5F)F)=O)cc6c(cn7)C(c8c(ccc(c8F)NS(CCC)(=O)=O)F)=O
InChIInChI1.03InChI=1S/C52H48F4N6O10S2/c1-3-23-73(65,66)61-43-15-13-41(53)45(47(43)55)49(63)39-29-59-51-37(39)25-33(27-57-51)31-5-9-35(10-6-31)71-21-19-69-17-18-70-20-22-72-36-11-7-32(8-12-36)34-26-38-40(30-60-52(38)58-28-34)50(64)46-42(54)14-16-44(48(46)56)62-74(67,68)24-4-2/h5-16,25-30,61-62H,3-4,17-24H2,1-2H3,(H,57,59)(H,58,60)
InChIKeyInChI1.03VESCTIQVMMXAQY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4
SMILESCACTVS3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.4CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F
SMILESOpenEye OEToolkits2.0.4CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F

223532

数据于2024-08-07公开中

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