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SummaryGeometryRelated PDB entries

9RS

Summary
Name:N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
Formula:C25 H22 N6 O2
Formal charge:0
Formula weight:438.481 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
OpenEye OEToolkits1.7.61-[[3-[3-methyl-5-oxidanyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenyl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3(c(c(c2cc1cnccc1n2)c(C)n3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
InChIInChI1.03InChI=1S/C25H22N6O2/c1-16-23(22-13-18-15-26-11-10-21(18)29-22)24(32)31(30-16)20-9-5-6-17(12-20)14-27-25(33)28-19-7-3-2-4-8-19/h2-13,15,29,32H,14H2,1H3,(H2,27,28,33)
InChIKeyInChI1.03NMKKTNKAENJFOY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILESCACTVS3.385Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O)c4cc5cnccc5[nH]4
SMILESOpenEye OEToolkits1.7.6Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O)c4cc5cnccc5[nH]4

218853

PDB entries from 2024-04-24

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