Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

AOK

Summary
Name:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine
Formula:C25 H26 Cl N3
Formal charge:0
Formula weight:403.947 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H26ClN3/c1-3-19-6-4-5-7-20(19)21-10-9-18(15-22(21)26)16-27-13-12-25-28-23-11-8-17(2)14-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)
InChIKeyInChI1.03UEXCZYXPWTVPQM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C)cc4n3)cc2Cl
SMILESCACTVS3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C)cc4n3)cc2Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)C
SMILESOpenEye OEToolkits2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)C

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon