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SummaryGeometryRelated PDB entries

5NK

Summary
Name:2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
Synonyms:JNJ-2408068
Formula:C22 H30 N6 O
Formal charge:0
Formula weight:394.513 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.42-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)
InChIKeyInChI1.03RDQSNNMSDOHAPG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1
SMILESCACTVS3.385Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc4c(C)cccc24)n1
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1cccc2c1nc(n2Cc3c(ccc(n3)C)O)NC4CCN(CC4)CCN
SMILESOpenEye OEToolkits2.0.4Cc1cccc2c1nc(n2Cc3c(ccc(n3)C)O)NC4CCN(CC4)CCN

226707

数据于2024-10-30公开中

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