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SummaryGeometryRelated PDB entries

60I

Summary
Name:[4-[[3-(2,2-dimethylpropyl)-1~{H}-benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
Formula:C24 H34 N6 O
Formal charge:0
Formula weight:422.566 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4-{[1-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl}piperazin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
OpenEye OEToolkits2.0.7[4-[[1-(2,2-dimethylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1c(C)n(C)nc1C)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1
InChIInChI1.03InChI=1S/C24H34N6O/c1-17-22(18(2)27(6)26-17)23(31)29-13-11-28(12-14-29)15-21-25-19-9-7-8-10-20(19)30(21)16-24(3,4)5/h7-10H,11-16H2,1-6H3
InChIKeyInChI1.03YHWDDYZFKUHHMW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(C)c(c1C)C(=O)N2CCN(CC2)Cc3nc4ccccc4n3CC(C)(C)C
SMILESCACTVS3.385Cn1nc(C)c(c1C)C(=O)N2CCN(CC2)Cc3nc4ccccc4n3CC(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(n(n1)C)C)C(=O)N2CCN(CC2)Cc3nc4ccccc4n3CC(C)(C)C
SMILESOpenEye OEToolkits2.0.7Cc1c(c(n(n1)C)C)C(=O)N2CCN(CC2)Cc3nc4ccccc4n3CC(C)(C)C

225946

PDB entries from 2024-10-09

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