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SummaryGeometryRelated PDB entries

A1AEN

Summary
Name:(3S)-N-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide
Formula:C25 H21 F3 N6 O3 S
Formal charge:0
Formula weight:542.533 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S)-N-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide
OpenEye OEToolkits2.0.7(3~{S})-~{N}-[3-[[5-(2-cyclopropylpyrimidin-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]-3-fluoranyl-pyrrolidine-1-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(Nc1ccc(F)c(C(=O)c2c[NH]c3ncc(cc32)c2cnc(nc2)C2CC2)c1F)N1CCC(F)C1
InChIInChI1.06InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m0/s1
InChIKeyInChI1.06YYACLQUDUDXAPA-INIZCTEOSA-N
SMILES_CANONICALCACTVS3.385F[C@H]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6
SMILESCACTVS3.385F[CH]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(c(c1NS(=O)(=O)N2CC[C@@H](C2)F)F)C(=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F
SMILESOpenEye OEToolkits2.0.7c1cc(c(c(c1NS(=O)(=O)N2CCC(C2)F)F)C(=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F

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PDB entries from 2026-01-14

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