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SummaryGeometryRelated PDB entries

9GS

Summary
Name:5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide
Formula:C29 H33 N5 O4 S
Formal charge:0
Formula weight:547.668 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide
OpenEye OEToolkits2.0.65-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-~{N}-[(4-ethylsulfonylphenyl)methyl]spiro[2~{H}-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(cc1)CNC(=O)N4CC2(CCCC2)c3nc(ccc34)c5c(OC)ncnc5C6CC6)S(CC)(=O)=O
InChIInChI1.03InChI=1S/C29H33N5O4S/c1-3-39(36,37)21-10-6-19(7-11-21)16-30-28(35)34-17-29(14-4-5-15-29)26-23(34)13-12-22(33-26)24-25(20-8-9-20)31-18-32-27(24)38-2/h6-7,10-13,18,20H,3-5,8-9,14-17H2,1-2H3,(H,30,35)
InChIKeyInChI1.03PWIXSNKHPMGRRW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)ncnc5C6CC6)cc1
SMILESCACTVS3.385CC[S](=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)ncnc5C6CC6)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCS(=O)(=O)c1ccc(cc1)CNC(=O)N2CC3(CCCC3)c4c2ccc(n4)c5c(ncnc5OC)C6CC6
SMILESOpenEye OEToolkits2.0.6CCS(=O)(=O)c1ccc(cc1)CNC(=O)N2CC3(CCCC3)c4c2ccc(n4)c5c(ncnc5OC)C6CC6

218853

PDB entries from 2024-04-24

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