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SummaryGeometryRelated PDB entries

0RS

Summary
Name:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
Formula:C28 H27 N7 O
Formal charge:0
Formula weight:477.56 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
OpenEye OEToolkits1.7.6[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-ylpyridin-4-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c3ccnc(c2c1ccccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)CC6
InChIInChI1.03InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
InChIKeyInChI1.03VSHURSPEQITHNX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4ccnc(c4)c5cncc6ccccc56
SMILESCACTVS3.370CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4ccnc(c4)c5cncc6ccccc56
SMILES_CANONICALOpenEye OEToolkits1.7.6CN(C)C1CCN(CC1)c2ccc3c(n2)nc([nH]3)C(=O)c4ccnc(c4)c5cncc6c5cccc6
SMILESOpenEye OEToolkits1.7.6CN(C)C1CCN(CC1)c2ccc3c(n2)nc([nH]3)C(=O)c4ccnc(c4)c5cncc6c5cccc6

218500

PDB entries from 2024-04-17

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