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SummaryGeometryRelated PDB entries

FWA

Summary
Name:6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
Formula:C26 H32 Cl F N6
Formal charge:0
Formula weight:483.024 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
OpenEye OEToolkits2.0.66-chloranyl-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]-4-(4-methylpiperazin-1-yl)benzimidazole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N1(CCN(CC1)C)c2cc(Cl)cc6c2nc(N3CC4(C3)CNC4)n6Cc5cc(C)c(c(C)c5)F
InChIInChI1.03InChI=1S/C26H32ClFN6/c1-17-8-19(9-18(2)23(17)28)12-34-22-11-20(27)10-21(32-6-4-31(3)5-7-32)24(22)30-25(34)33-15-26(16-33)13-29-14-26/h8-11,29H,4-7,12-16H2,1-3H3
InChIKeyInChI1.03JWZAQUXBYYOGFA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
SMILESCACTVS3.385CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)C)Cl
SMILESOpenEye OEToolkits2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)C)Cl

218853

PDB entries from 2024-04-24

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